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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:59 UTC

Update Date

2023-02-21 17:20:14 UTC

HMDB ID

HMDB0031264

Secondary Accession Numbers

HMDB31264

Metabolite Identification

Common Name

Methyl nonanoate

Description

Methyl nonanoate, also known as methyl pelargonate or 1-nonanecarboxylate, belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Methyl nonanoate can be obtained from the formal condensation of methanol and nonanoic acid. It is a colourless, oily liquid with a fruity, tropical or pear-like odour, used in perfumes and flavours. It has a waxy, wine-like, green celery flavour. Methyl nonanoate is a very hydrophobic molecule, with a high boiling point of 213 oC. It is practically insoluble in water with a measured water solubility of just 22.5 mgl/L. Outside the human body, methyl nonanoate is found in a number of foods including apples, bananas, blackberries, butter, blue cheese, grapes, hop oil, pineapples, baked potatoes, star fruit, strawberries, tobacco, vanilla and white wine. Methyl nonanoate exhibits nematicidal activity against root-knot and soybean cyst nematodes and was found to be toxic to nematodes at concentrations as low as 0.2 uL a.i./litre (PMID: 19274268 ).

Structure

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

HMDB0031264
     RDKit          3D
Methyl nonanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.3631    0.3603   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.5247    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -1.2122    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.2434    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748   -1.0728    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -0.2790    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    0.6067   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    1.3841   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    0.5775   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.6644   -0.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    1.1676   -0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630    0.4328    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177    1.3990   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2116    0.0935   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    0.3631   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -1.3405   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890    0.0047    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -1.9559   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -1.7827    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    0.2969   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    0.4646    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785   -1.6920   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -1.7059    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -1.0326    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    0.2975    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    1.2603   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -0.0009   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    1.9975    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    2.1411   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462    0.5503   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212    0.7611    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -0.6516    0.1457 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  2  0
  9 11  1  0
 11 12  1  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
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HMDB0031264
     RDKit          3D
Methyl nonanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.3631    0.3603   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.5247    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -1.2122    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.2434    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748   -1.0728    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -0.2790    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    0.6067   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    1.3841   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    0.5775   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.6644   -0.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    1.1676   -0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630    0.4328    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177    1.3990   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2116    0.0935   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    0.3631   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -1.3405   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890    0.0047    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -1.9559   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -1.7827    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    0.2969   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    0.4646    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785   -1.6920   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -1.7059    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -1.0326    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    0.2975    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    1.2603   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -0.0009   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    1.9975    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    2.1411   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462    0.5503   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212    0.7611    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -0.6516    0.1457 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  2  0
  9 11  1  0
 11 12  1  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
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NON                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       5.330  -2.569   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.997  -3.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.663  -2.569   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.329  -3.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.005  -2.569   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.338  -3.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.672  -2.569   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.006  -3.339   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.340  -2.569   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.330  -1.029   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.664  -3.339   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.998  -2.569   0.000  0.00  0.00           C+0
CONECT    1    2   10   11                                                  
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                                                            
CONECT   10    1                                                            
CONECT   11    1   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0031264
HETATM    1  C1  UNL     1      -4.363   0.360  -1.071  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.286  -0.525   0.142  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.970  -1.212   0.287  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.810  -0.243   0.409  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.575  -1.073   0.544  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.707  -0.279   0.680  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.948   0.607  -0.509  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.207   1.384  -0.356  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.432   0.578  -0.266  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.411  -0.664  -0.382  1.00  0.00           O  
HETATM   11  O2  UNL     1       4.666   1.168  -0.046  1.00  0.00           O  
HETATM   12  C10 UNL     1       5.863   0.433   0.046  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.618   1.399  -0.707  1.00  0.00           H  
HETATM   14  H2  UNL     1      -5.212   0.094  -1.743  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.453   0.363  -1.682  1.00  0.00           H  
HETATM   16  H4  UNL     1      -5.053  -1.340  -0.008  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.589   0.005   1.066  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.780  -1.956  -0.497  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.004  -1.783   1.257  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.738   0.297  -0.567  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.972   0.465   1.232  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.478  -1.692  -0.373  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.665  -1.706   1.448  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.509  -1.033   0.744  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.747   0.297   1.621  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.071   1.260  -0.693  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.079  -0.001  -1.455  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.168   1.998   0.583  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.313   2.141  -1.183  1.00  0.00           H  
HETATM   30  H18 UNL     1       6.446   0.550  -0.907  1.00  0.00           H  
HETATM   31  H19 UNL     1       6.421   0.761   0.936  1.00  0.00           H  
HETATM   32  H20 UNL     1       5.575  -0.652   0.146  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   10   11
CONECT   11   12
CONECT   12   30   31   32
END

HMDB0031264
     RDKit          3D
Methyl nonanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.3631    0.3603   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.5247    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -1.2122    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.2434    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748   -1.0728    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -0.2790    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    0.6067   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    1.3841   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    0.5775   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.6644   -0.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    1.1676   -0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630    0.4328    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6177    1.3990   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2116    0.0935   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    0.3631   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -1.3405   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890    0.0047    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -1.9559   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -1.7827    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    0.2969   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    0.4646    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785   -1.6920   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -1.7059    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -1.0326    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    0.2975    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    1.2603   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -0.0009   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    1.9975    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    2.1411   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462    0.5503   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212    0.7611    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -0.6516    0.1457 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  2  0
  9 11  1  0
 11 12  1  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
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Nonanecarboxylic acid	ChEBI
Methyl ester nonanoic acid	ChEBI
Methyl N-nonanoate	ChEBI
Methyl nonylate	ChEBI
Methyl pelargonate	ChEBI
Pelargonic acid methyl ester	ChEBI
1-Nonanecarboxylate	Generator
Methyl ester nonanoate	Generator
Methyl N-nonanoic acid	Generator
Methyl nonylic acid	Generator
Methyl pelargonic acid	Generator
Pelargonate methyl ester	Generator
Methyl nonanoic acid	Generator
FEMA 2724	HMDB
Nonanoic acid methyl ester	HMDB
Methyl nonanoic acid (ester)	Generator, HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

methyl nonanoate

Traditional Name

methyl nonanoate (ester)

CAS Registry Number

1731-84-6

SMILES

CCCCCCCCC(=O)OC

InChI Identifier

InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3

InChI Key

IJXHLVMUNBOGRR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid methyl ester (CHEBI:44499 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031264)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031264)

Source

Endogenous

Endogenous (HMDB: HMDB0031264)

Plant

Plant (HMDB: HMDB0031264)
Poaceae (HMDB: HMDB0031264)

Exogenous

Food

Food (HMDB: HMDB0031264)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031264)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031264)

Cellular process

Cell signaling (HMDB: HMDB0031264)

Biochemical process

Lipid transport (HMDB: HMDB0031264)

Role

Biological role

Energy storage (HMDB: HMDB0031264)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031264)

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0031264)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-35 °C	Not Available
Boiling Point	213.00 to 214.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.023 mg/mL at 25 °C	Not Available
LogP	4.32	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	3.96	ALOGPS
logP	3.29	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	49.65 m³·mol⁻¹	ChemAxon
Polarizability	21.67 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]+	143.266	31661259
DarkChem	[M-H]-	140.909	31661259
DeepCCS	[M+H]+	140.764	30932474
DeepCCS	[M-H]-	137.111	30932474
DeepCCS	[M-2H]-	173.912	30932474
DeepCCS	[M+Na]+	149.571	30932474
AllCCS	[M+H]+	144.9	32859911
AllCCS	[M+H-H2O]+	141.1	32859911
AllCCS	[M+NH4]+	148.5	32859911
AllCCS	[M+Na]+	149.5	32859911
AllCCS	[M-H]-	145.8	32859911
AllCCS	[M+Na-2H]-	147.6	32859911
AllCCS	[M+HCOO]-	149.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl nonanoate	CCCCCCCCC(=O)OC	1477.3	Standard polar	33892256
Methyl nonanoate	CCCCCCCCC(=O)OC	1211.8	Standard non polar	33892256
Methyl nonanoate	CCCCCCCCC(=O)OC	1255.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Methyl nonanoate GC-MS (Non-derivatized)	splash10-000i-9300000000-0fea4fadc7a2a00ae423	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl nonanoate EI-B (Non-derivatized)	splash10-00di-9100000000-854ee48fef9dd1f130ae	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl nonanoate EI-B (Non-derivatized)	splash10-00di-9000000000-6b14d9620e385334bcce	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl nonanoate GC-MS (Non-derivatized)	splash10-000i-9300000000-0fea4fadc7a2a00ae423	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl nonanoate GC-EI-TOF (Non-derivatized)	splash10-000i-9500000000-7cc501def8f3d350c53a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nonanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9200000000-878e9f6c148c07e64d0e	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nonanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl nonanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nonanoate 10V, Positive-QTOF	splash10-00dl-1900000000-4402070c218e203615a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nonanoate 20V, Positive-QTOF	splash10-00dm-7900000000-61dc588adbedf610479b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nonanoate 40V, Positive-QTOF	splash10-052f-9000000000-69fc25e19392a49acb15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nonanoate 10V, Negative-QTOF	splash10-00di-0900000000-ef495fa573b5ca29865c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nonanoate 20V, Negative-QTOF	splash10-00dr-1900000000-7cc4c16cfe631ca68cc5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nonanoate 40V, Negative-QTOF	splash10-0006-9300000000-bf5aff0797e95e3fefdd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nonanoate 10V, Positive-QTOF	splash10-05fu-9400000000-d9554b08e567c7b7aaea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nonanoate 20V, Positive-QTOF	splash10-0a4l-9000000000-fb16125acbf705be93f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nonanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-0f2dc3cf27b3d6ff19df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nonanoate 10V, Negative-QTOF	splash10-00di-0900000000-a368ddab2a736ce31cd5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nonanoate 20V, Negative-QTOF	splash10-00di-0900000000-77df2e772271e6b945db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl nonanoate 40V, Negative-QTOF	splash10-0a4l-9100000000-f52e1747abcd8a716bd5	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01631

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003305

KNApSAcK ID

C00049004

Chemspider ID

14846

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15606

PDB ID

NON

ChEBI ID

44499

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1032801

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Davis EL, Meyers DM, Dullum CJ, Feitelson JS: Nematicidal Activity of Fatty Acid Esters on Soybean Cyst and Root-knot Nematodes. J Nematol. 1997 Dec;29(4S):677-84. [PubMed:19274268 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Methyl nonanoate (HMDB0031264)

MOL for HMDB0031264 (Methyl nonanoate)

3D MOL for HMDB0031264 (Methyl nonanoate)

3D SDF for HMDB0031264 (Methyl nonanoate)

3D-SDF for HMDB0031264 (Methyl nonanoate)

PDB for HMDB0031264 (Methyl nonanoate)

3D PDB for HMDB0031264 (Methyl nonanoate)

SMILES for HMDB0031264 (Methyl nonanoate)

INCHI for HMDB0031264 (Methyl nonanoate)

Structure for HMDB0031264 (Methyl nonanoate)

3D Structure for HMDB0031264 (Methyl nonanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra