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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 18:28:10 UTC

Update Date

2023-02-21 17:23:31 UTC

HMDB ID

HMDB0033713

Secondary Accession Numbers

HMDB33713

Metabolite Identification

Common Name

2-Undecanone

Description

2-Undecanone is found in cloves. 2-Undecanone is found in palm kernel oil and soya bean oil. 2-Undecanone is an important constituent of rue oil (Ruta graveolens) and found in many other essential oils. Also found in black currant buds, raspberry, black berry peach and other fruits. 2-Undecanone is used in flavourings 2-Undecanone is a ketone, also known as methyl nonyl ketone (MNK). It is soluble in ethanol, benzene, chloroform, and acetone, but its large carbon chain renders it insoluble in water. Like most methyl ketones, 2-undecanone undergoes a haloform reaction when in the presence of a base. For example, the reaction between 2-undecanone and sodium hypochlorite yields sodium decanoate, chloroform, and sodium hydroxide. 2-Undecanone, also known as methyl nonyl ketone and IBI-246, is an oily organic liquid manufactured synthetically, but which can also be extracted from oil of rue. It is found naturally in bananas, cloves, ginger, guava, strawberries, and wild-grown tomatoes. 2-Undecanone is used in the perfumery and flavoring industries, but because of its strong odor it is primarily used as an insect repellent or animal repellent. Typically, 1 2% concentrations of 2-undecanone are found in dog and cat repellents in the form of a liquid, aerosol spray, or gel.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0033713
     RDKit          3D
2-Undecanone
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.9237    1.9268    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    0.5114    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -0.1928   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -0.2256    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -0.9134   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -0.9288    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -1.6211   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -1.6489    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -0.3273    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    0.5505   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    1.9065   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    0.1801   -1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    2.3618    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    2.5530   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    1.9618    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833   -0.0252    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.4952    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -1.2078   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722    0.3745   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117   -0.7418    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    0.8426    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -0.5423   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -1.9931   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    0.1210    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.4400    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199   -1.2402   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -2.6971   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -2.2786   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -2.2127    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268    0.1716    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -0.5395    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549    2.0216   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.6821   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    2.1156    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
M  END

HMDB0033713
     RDKit          3D
2-Undecanone
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.9237    1.9268    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    0.5114    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -0.1928   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -0.2256    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -0.9134   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -0.9288    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -1.6211   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -1.6489    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -0.3273    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    0.5505   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    1.9065   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    0.1801   -1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    2.3618    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    2.5530   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    1.9618    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833   -0.0252    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.4952    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -1.2078   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722    0.3745   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117   -0.7418    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    0.8426    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -0.5423   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -1.9931   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    0.1210    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.4400    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199   -1.2402   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -2.6971   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -2.2786   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -2.2127    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268    0.1716    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -0.5395    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549    2.0216   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.6821   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    2.1156    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: UOC                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -5.816   0.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.483  -0.329   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.149   0.441   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.815  -0.329   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.481   0.441   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.853  -0.329   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.186   0.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.520  -0.329   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.854   0.441   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.188  -0.329   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.522   0.441   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.188  -1.869   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0033713
HETATM    1  C1  UNL     1      -3.924   1.927   0.862  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.315   0.511   0.553  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.336  -0.193  -0.336  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.004  -0.226   0.332  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.959  -0.913  -0.488  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.368  -0.929   0.213  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.438  -1.621  -0.603  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.762  -1.649   0.071  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.360  -0.327   0.396  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.614   0.551  -0.746  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.198   1.907  -0.594  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.345   0.180  -1.871  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.759   2.362   1.475  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.810   2.553  -0.040  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.032   1.962   1.513  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.383  -0.025   1.534  1.00  0.00           H  
HETATM   17  H5  UNL     1      -5.354   0.495   0.144  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.740  -1.208  -0.538  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.272   0.374  -1.288  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.112  -0.742   1.299  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.680   0.843   0.473  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.883  -0.542  -1.516  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.281  -1.993  -0.576  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.699   0.121   0.346  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.315  -1.440   1.180  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.520  -1.240  -1.635  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.098  -2.697  -0.676  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.442  -2.279  -0.555  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.656  -2.213   1.028  1.00  0.00           H  
HETATM   30  H18 UNL     1       2.727   0.172   1.171  1.00  0.00           H  
HETATM   31  H19 UNL     1       4.330  -0.539   0.934  1.00  0.00           H  
HETATM   32  H20 UNL     1       5.155   2.022  -1.143  1.00  0.00           H  
HETATM   33  H21 UNL     1       3.515   2.682  -1.008  1.00  0.00           H  
HETATM   34  H22 UNL     1       4.301   2.116   0.488  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   12   12
CONECT   11   32   33   34
END

HMDB0033713
     RDKit          3D
2-Undecanone
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.9237    1.9268    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    0.5114    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -0.1928   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -0.2256    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -0.9134   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -0.9288    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -1.6211   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -1.6489    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -0.3273    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    0.5505   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    1.9065   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    0.1801   -1.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    2.3618    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    2.5530   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    1.9618    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833   -0.0252    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544    0.4952    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -1.2078   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722    0.3745   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117   -0.7418    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    0.8426    0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -0.5423   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -1.9931   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    0.1210    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.4400    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199   -1.2402   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -2.6971   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -2.2786   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -2.2127    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268    0.1716    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -0.5395    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549    2.0216   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.6821   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    2.1156    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hendecanone	ChEBI
Methyl nonyl ketone	ChEBI
Rue ketone	ChEBI
Undecan-2-one	Kegg
BioUD	MeSH
2-Oxoundecane	HMDB
Enodyl	HMDB
FEMA 3093	HMDB
Ketone, methyl nonyl	HMDB
Luparone	HMDB
Methyl N-nonyl ketone	HMDB
Methyl-N-nonylketone	HMDB
Methylnonylketone	HMDB
MGK Dog AMP MNK	HMDB
Nonyl methyl ketone	HMDB
Undecanone	HMDB
Undecanone-(2)	HMDB
2-Undecanone	ChEBI

Chemical Formula

C₁₁H₂₂O

Average Molecular Weight

170.2918

Monoisotopic Molecular Weight

170.167065326

IUPAC Name

undecan-2-one

Traditional Name

undecan-2-one

CAS Registry Number

112-12-9

SMILES

CCCCCCCCCC(C)=O

InChI Identifier

InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3

InChI Key

KYWIYKKSMDLRDC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

methyl ketone (CHEBI:17700 )
dialkyl ketone (CHEBI:17700 )
Oxygenated hydrocarbons (C01875 )
Oxygenated hydrocarbons (LMFA12000002 )
a small molecule (2-UNDECANONE )

Ontology

Cellular substructure

Membrane (HMDB: HMDB0033713)
Cell membrane (HMDB: HMDB0033713)

Non-excretory biofluid

Biofluid or Excreta

Saliva (HMDB: HMDB0033713)

Excreta

Biofluid or Excreta

Feces (HMDB: HMDB0033713)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033713)

Source

Exogenous

Food

Food (HMDB: HMDB0033713)

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Fruit vegetable

Pepper (C. frutescens) (FooDB: FOOD00428)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Gourd

Cucumber (FooDB: FOOD00065)

Herb and spice

Spice

Herb

Common oregano (FooDB: FOOD00124)

Herbs and Spices (FooDB: FOOD00866)

Dish

Tex-mex cuisine

Taco (FooDB: FOOD00708)

Pulse

Pulses (FooDB: FOOD00867)

Fruit

Fruits (FooDB: FOOD00871)

Berry

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavor (HMDB: HMDB0033713)
Flavoring Agent (HMDB: HMDB0033713)

Agriculture

Pesticide

Nematicide (HMDB: HMDB0033713)

Pesticide (HMDB: HMDB0033713)

Fragrance (HMDB: HMDB0033713)

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0033713)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	15 °C	Not Available
Boiling Point	231.00 to 232.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	19.71 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.09	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.25	ALOGPS
logP	3.92	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	53.03 m³·mol⁻¹	ChemAxon
Polarizability	22.66 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	143.722	31661259
DarkChem	[M-H]-	140.721	31661259
DeepCCS	[M+H]+	149.936	30932474
DeepCCS	[M-H]-	146.704	30932474
DeepCCS	[M-2H]-	184.057	30932474
DeepCCS	[M+Na]+	159.145	30932474
AllCCS	[M+H]+	145.6	32859911
AllCCS	[M+H-H2O]+	141.7	32859911
AllCCS	[M+NH4]+	149.2	32859911
AllCCS	[M+Na]+	150.2	32859911
AllCCS	[M-H]-	147.2	32859911
AllCCS	[M+Na-2H]-	149.0	32859911
AllCCS	[M+HCOO]-	151.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Undecanone	CCCCCCCCCC(C)=O	1593.3	Standard polar	33892256
2-Undecanone	CCCCCCCCCC(C)=O	1271.1	Standard non polar	33892256
2-Undecanone	CCCCCCCCCC(C)=O	1292.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Undecanone,1TMS,isomer #1	CCCCCCCCC=C(C)O[Si](C)(C)C	1475.9	Semi standard non polar	33892256
2-Undecanone,1TMS,isomer #1	CCCCCCCCC=C(C)O[Si](C)(C)C	1442.0	Standard non polar	33892256
2-Undecanone,1TMS,isomer #2	C=C(CCCCCCCCC)O[Si](C)(C)C	1439.5	Semi standard non polar	33892256
2-Undecanone,1TMS,isomer #2	C=C(CCCCCCCCC)O[Si](C)(C)C	1446.8	Standard non polar	33892256
2-Undecanone,1TBDMS,isomer #1	CCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C	1697.3	Semi standard non polar	33892256
2-Undecanone,1TBDMS,isomer #1	CCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C	1623.6	Standard non polar	33892256
2-Undecanone,1TBDMS,isomer #2	C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C	1653.8	Semi standard non polar	33892256
2-Undecanone,1TBDMS,isomer #2	C=C(CCCCCCCCC)O[Si](C)(C)C(C)(C)C	1628.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Undecanone EI-B (Non-derivatized)	splash10-0a4l-9000000000-0b50ecd5a4e139569f95	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Undecanone EI-B (Non-derivatized)	splash10-0a4l-9000000000-0b50ecd5a4e139569f95	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Undecanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-52e32fb9de1c96bff48b	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Undecanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Undecanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-3a214702b6cbf60221e0	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Undecanone Orbitrap 0V, positive-QTOF	splash10-00di-1900000000-89906bfdb8fd15dc3e5c	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Undecanone Orbitrap 1V, positive-QTOF	splash10-00di-4900000000-6cfac7427fb901f03031	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Undecanone Orbitrap 1V, positive-QTOF	splash10-00dj-9700000000-930ae54f023a5d43c2de	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Undecanone Orbitrap 2V, positive-QTOF	splash10-007k-9400000000-36183b22a3eed18d676e	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Undecanone Orbitrap 3V, positive-QTOF	splash10-00l2-9100000000-682f78089ca57bf67bb9	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Undecanone Orbitrap 4V, positive-QTOF	splash10-067j-9000000000-0d844bdca90f6040bcd2	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Undecanone Orbitrap 5V, positive-QTOF	splash10-066r-9000000000-2420c6c12132e66e4f55	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Undecanone Orbitrap 5V, positive-QTOF	splash10-0aor-9000000000-a88e63ec19747439bb4f	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Undecanone Orbitrap 8V, positive-QTOF	splash10-0aor-9000000000-c6580cc292258ef555cc	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Undecanone n/a 11V, positive-QTOF	splash10-0002-9100000000-6513e75c4f7025c63fa1	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Undecanone n/a 11V, positive-QTOF	splash10-0a4i-9000000000-6069b457c0c038edb8df	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Undecanone n/a 11V, positive-QTOF	splash10-0aor-9000000000-f9fafeb5ba834b1e6710	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Undecanone n/a 11V, positive-QTOF	splash10-014i-9000000000-8470bd80251b1364df74	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanone 10V, Positive-QTOF	splash10-0fk9-0900000000-8fcf8019b6b437d7957c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanone 20V, Positive-QTOF	splash10-0uk9-5900000000-c6f21e9a0d45a2555d70	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanone 40V, Positive-QTOF	splash10-052f-9100000000-3a81d8fd09c96d9c283e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanone 10V, Negative-QTOF	splash10-014i-0900000000-8eaba4a1b4a022676078	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanone 20V, Negative-QTOF	splash10-014i-2900000000-4bd3f9e6cbf9a7cee068	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanone 40V, Negative-QTOF	splash10-0a4i-9300000000-ec90bdc81ba971e09058	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanone 10V, Positive-QTOF	splash10-0aw9-9100000000-8b0a41317dc17902cd07	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanone 20V, Positive-QTOF	splash10-0a4l-9000000000-05525b2199b1f5c37c4a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanone 40V, Positive-QTOF	splash10-052f-9000000000-158a95c23b467002f89b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanone 10V, Negative-QTOF	splash10-014i-0900000000-7a5d95d357c6f78b7dc1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanone 20V, Negative-QTOF	splash10-014i-0900000000-9bafc5b07fd79d7c7131	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Undecanone 40V, Negative-QTOF	splash10-0006-9000000000-e98fa3a724a5700aeeea	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	23454028	details
Feces	Detected and Quantified	0-841.693 nmol/g wet feces	Children (1-13 years old)	Not Specified	Normal	21970810	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26806034	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20809147	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Nonalcoholic fatty liver disease (NAFLD)	23454028	details
Feces	Detected and Quantified	0-11059.448 nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	21970810	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Crohns disease	26806034	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative colitis	26806034	details

Associated Disorders and Diseases

Disease References

Nonalcoholic fatty liver disease
Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Celiac disease
Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Crohn's disease
Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Ulcerative colitis
Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]