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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:48:04 UTC

Update Date

2023-02-21 17:28:05 UTC

HMDB ID

HMDB0040266

Secondary Accession Numbers

HMDB40266

Metabolite Identification

Common Name

Nonyl acetate

Description

Nonyl acetate, also known as nonyl acetic acid, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on Nonyl acetate.

Structure

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

HMDB0040266
     RDKit          3D
Nonyl acetate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.5471    1.2265    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054   -0.2986    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -0.8089    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -0.2160    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -0.6846    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -0.3422   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.8612   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.5429   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -1.0981   -1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254   -0.4952   -0.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    0.8431   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    1.3687    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    1.6284   -1.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    1.5071   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6248    1.5172    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754    1.7074    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -0.6747   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277   -0.6429    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -1.9093    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -0.5138   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483   -0.5696    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.8884    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -1.7649    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -0.1526    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -0.7794   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    0.7548   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -1.9672   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -0.3875    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -1.0445   -2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.5497   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710   -1.0438   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -2.1855   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.9843    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948    2.4663    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    0.9606    0.4023 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
 11 12  1  0
 11 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
M  END

HMDB0040266
     RDKit          3D
Nonyl acetate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.5471    1.2265    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054   -0.2986    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -0.8089    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -0.2160    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -0.6846    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -0.3422   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.8612   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.5429   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -1.0981   -1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254   -0.4952   -0.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    0.8431   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    1.3687    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    1.6284   -1.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    1.5071   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6248    1.5172    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754    1.7074    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -0.6747   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277   -0.6429    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -1.9093    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -0.5138   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483   -0.5696    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.8884    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -1.7649    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -0.1526    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -0.7794   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    0.7548   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -1.9672   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -0.3875    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -1.0445   -2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.5497   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710   -1.0438   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -2.1855   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.9843    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948    2.4663    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    0.9606    0.4023 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
 11 12  1  0
 11 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -10.367  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   11                                                            
CONECT    3    1    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   13                                                       
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0040266
HETATM    1  C1  UNL     1      -4.547   1.227   0.548  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.505  -0.299   0.675  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.129  -0.809   0.377  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.153  -0.216   1.340  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.736  -0.685   1.104  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.222  -0.342  -0.253  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.195  -0.861  -0.366  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.791  -0.543  -1.743  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.185  -1.098  -1.743  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.925  -0.495  -0.728  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.207   0.843  -0.588  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.020   1.369   0.560  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.760   1.628  -1.459  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.045   1.507  -0.401  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.625   1.517   0.565  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.075   1.707   1.404  1.00  0.00           H  
HETATM   17  H4  UNL     1      -5.175  -0.675  -0.144  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.928  -0.643   1.616  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.142  -1.909   0.526  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.871  -0.514  -0.653  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.448  -0.570   2.364  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.206   0.888   1.388  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.622  -1.765   1.312  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.101  -0.153   1.849  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.793  -0.779  -1.081  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.180   0.755  -0.405  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.201  -1.967  -0.269  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.883  -0.388   0.366  1.00  0.00           H  
HETATM   29  H16 UNL     1       1.132  -1.045  -2.489  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.754   0.550  -1.922  1.00  0.00           H  
HETATM   31  H18 UNL     1       3.671  -1.044  -2.738  1.00  0.00           H  
HETATM   32  H19 UNL     1       3.094  -2.185  -1.480  1.00  0.00           H  
HETATM   33  H20 UNL     1       4.641   0.984   1.511  1.00  0.00           H  
HETATM   34  H21 UNL     1       4.995   2.466   0.555  1.00  0.00           H  
HETATM   35  H22 UNL     1       6.048   0.961   0.402  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   33   34   35
END

HMDB0040266
     RDKit          3D
Nonyl acetate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.5471    1.2265    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054   -0.2986    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -0.8089    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -0.2160    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -0.6846    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -0.3422   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.8612   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.5429   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -1.0981   -1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254   -0.4952   -0.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    0.8431   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    1.3687    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    1.6284   -1.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    1.5071   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6248    1.5172    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754    1.7074    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -0.6747   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9277   -0.6429    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -1.9093    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -0.5138   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483   -0.5696    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.8884    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -1.7649    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -0.1526    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -0.7794   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    0.7548   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -1.9672   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -0.3875    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -1.0445   -2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.5497   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710   -1.0438   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -2.1855   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.9843    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948    2.4663    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    0.9606    0.4023 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
 11 12  1  0
 11 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acetic acid nonyl ester	ChEBI
Acetate nonyl ester	Generator
Nonyl acetic acid	Generator
1-Acetoxynonane	HMDB
1-Nonyl acetate	HMDB
Acetate C-9	HMDB
Acetic acid N-nonyl ester	HMDB
Acetic acid, nonyl ester	HMDB
FEMA 2788	HMDB
N-Nonanyl acetate	HMDB
N-Nonyl acetate	HMDB
N-Nonyl ethanoate	HMDB
Nonanol acetate	HMDB
Nonyl alcohol, acetate	HMDB
Nonyl alcohol, acetate (6ci)	HMDB
Nonyl ethanoate	HMDB
Pelargonyl acetate	HMDB

Chemical Formula

C₁₁H₂₂O₂

Average Molecular Weight

186.2912

Monoisotopic Molecular Weight

186.161979948

IUPAC Name

nonyl acetate

Traditional Name

acetic acid, nonyl ester

CAS Registry Number

143-13-5

SMILES

CCCCCCCCCOC(C)=O

InChI Identifier

InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3

InChI Key

GJQIMXVRFNLMTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol 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

acetate ester (CHEBI:87511 )
Wax monoesters (LMFA07010200 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040266)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040266)

Source

Endogenous

Endogenous (HMDB: HMDB0040266)

Plant

Plant (HMDB: HMDB0040266)
Cucurbitaceae (HMDB: HMDB0040266)

Animal

Animal (HMDB: HMDB0040266)

Exogenous

Food

Food (HMDB: HMDB0040266)

Fruit

Citrus

Lemon (FooDB: FOOD00054)
Citrus (FooDB: FOOD00859)

Pome

Asian pear (FooDB: FOOD00291)
Pomes (FooDB: FOOD00856)

Fruits (FooDB: FOOD00871)

Gourd

Muskmelon (FooDB: FOOD00064)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Exogenous (HMDB: HMDB0040266)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040266)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040266)

Lipid metabolism pathway (HMDB: HMDB0040266)

Cellular process

Cell signaling (HMDB: HMDB0040266)

Biochemical process

Lipid transport (HMDB: HMDB0040266)

Role

Biological role

Energy source (HMDB: HMDB0040266)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040266)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-26 °C	Not Available
Boiling Point	212.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	10.87 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.352 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	4.62	ALOGPS
logP	3.47	ChemAxon
logS	-4.1	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	9	ChemAxon
Refractivity	54.29 m³·mol⁻¹	ChemAxon
Polarizability	23.87 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]+	144.923	31661259
DarkChem	[M-H]-	143.603	31661259
DeepCCS	[M+H]+	151.298	30932474
DeepCCS	[M-H]-	147.885	30932474
DeepCCS	[M-2H]-	185.327	30932474
DeepCCS	[M+Na]+	160.536	30932474
AllCCS	[M+H]+	148.2	32859911
AllCCS	[M+H-H2O]+	144.5	32859911
AllCCS	[M+NH4]+	151.6	32859911
AllCCS	[M+Na]+	152.6	32859911
AllCCS	[M-H]-	150.1	32859911
AllCCS	[M+Na-2H]-	151.6	32859911
AllCCS	[M+HCOO]-	153.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nonyl acetate	CCCCCCCCCOC(C)=O	1573.2	Standard polar	33892256
Nonyl acetate	CCCCCCCCCOC(C)=O	1317.9	Standard non polar	33892256
Nonyl acetate	CCCCCCCCCOC(C)=O	1335.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Nonyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-72fc7415ca0cec6ee06e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Nonyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-72fc7415ca0cec6ee06e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-3df074be12a7f5d3cf07	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nonyl acetate 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 - Nonyl acetate 10V, Positive-QTOF	splash10-000i-1900000000-2aa51a3e5e84eaedc8be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl acetate 20V, Positive-QTOF	splash10-004i-4900000000-bb4cf719551d8aafcee0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl acetate 40V, Positive-QTOF	splash10-052f-9100000000-c8e726f641246fc7966e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl acetate 10V, Negative-QTOF	splash10-000l-3900000000-f8514df6ef89388d89c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl acetate 20V, Negative-QTOF	splash10-0a4i-9400000000-888af42dac5bc84110f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl acetate 40V, Negative-QTOF	splash10-0a4l-9100000000-4b38eda689c9f2cedb59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl acetate 10V, Positive-QTOF	splash10-0avr-9100000000-ad5104138884c5b00404	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl acetate 20V, Positive-QTOF	splash10-0a4l-9000000000-ab197980e13ad997a4af	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl acetate 40V, Positive-QTOF	splash10-052f-9000000000-9e48a6862a42292d054b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl acetate 10V, Negative-QTOF	splash10-0a4r-9600000000-9d57d63e9550bc6a0405	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl acetate 20V, Negative-QTOF	splash10-0a4i-9200000000-1381a913e48df4c5d397	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonyl acetate 40V, Negative-QTOF	splash10-0a4l-9000000000-9eaef11947ec94ff653f	2021-09-25	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

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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019984

KNApSAcK ID

C00053574

Chemspider ID

8578

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8918

PDB ID

Not Available

ChEBI ID

87511

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1015611

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 ]
(). 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 Nonyl acetate (HMDB0040266)

MOL for HMDB0040266 (Nonyl acetate)

3D MOL for HMDB0040266 (Nonyl acetate)

3D SDF for HMDB0040266 (Nonyl acetate)

3D-SDF for HMDB0040266 (Nonyl acetate)

PDB for HMDB0040266 (Nonyl acetate)

3D PDB for HMDB0040266 (Nonyl acetate)

SMILES for HMDB0040266 (Nonyl acetate)

INCHI for HMDB0040266 (Nonyl acetate)

Structure for HMDB0040266 (Nonyl acetate)

3D Structure for HMDB0040266 (Nonyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra