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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 23:55:38 UTC

Update Date

2023-02-21 17:26:39 UTC

HMDB ID

HMDB0038602

Secondary Accession Numbers

HMDB38602

Metabolite Identification

Common Name

Octyl acetate

Description

Octyl acetate is found in alcoholic beverages. Octyl acetate is present in citrus peel oils, wheat bread, cheddar cheese, wines, banana, sour cherry and other foodstuffs. Octyl acetate is a flavour ingredient Octyl acetate, or octyl ethanoate, is an ester that is formed from octanol (octyl alcohol) and acetic acid. It is the basis for artificial orange flavoring.

Structure

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

HMDB0038602
     RDKit          3D
Octyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.1880   -0.0051    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -0.4166   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -1.5429   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -1.1478   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    0.0177   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    0.3267   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    1.4824   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    1.6754    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.5206    0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.4572    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -0.7674    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    1.4418    1.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    0.7758    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492    0.3674    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -0.9295    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -0.8635   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    0.4154   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143   -2.3715   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883   -1.9340   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -0.9634    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -2.0123   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.1811   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    0.9120   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -0.5748   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    0.4933    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.2456   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    2.4169   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.8626    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    2.5277   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -1.0244    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -0.5813    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.6231    0.3718 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
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END

HMDB0038602
     RDKit          3D
Octyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.1880   -0.0051    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -0.4166   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -1.5429   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -1.1478   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    0.0177   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    0.3267   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    1.4824   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    1.6754    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.5206    0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.4572    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -0.7674    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    1.4418    1.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    0.7758    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492    0.3674    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -0.9295    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -0.8635   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    0.4154   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143   -2.3715   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883   -1.9340   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -0.9634    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -2.0123   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.1811   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    0.9120   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -0.5748   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    0.4933    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.2456   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    2.4169   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.8626    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    2.5277   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -1.0244    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -0.5813    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.6231    0.3718 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
 11 30  1  0
 11 31  1  0
 11 32  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      -9.034  -4.565   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      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
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   12                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0038602
HETATM    1  C1  UNL     1      -4.188  -0.005   0.721  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.896  -0.417  -0.704  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.886  -1.543  -0.701  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.591  -1.148  -0.055  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.929   0.018  -0.758  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.357   0.327  -0.027  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.101   1.482  -0.651  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.369   1.675   0.190  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.150   0.521   0.170  1.00  0.00           O  
HETATM   10  C9  UNL     1       4.333   0.457   0.851  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.177  -0.767   0.840  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.752   1.442   1.518  1.00  0.00           O  
HETATM   13  H1  UNL     1      -4.982   0.776   0.718  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.249   0.367   1.172  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.539  -0.930   1.250  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.852  -0.863  -1.099  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.629   0.415  -1.358  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.314  -2.371  -0.101  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.688  -1.934  -1.700  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.686  -0.963   1.029  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.896  -2.012  -0.166  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.713  -0.181  -1.805  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.578   0.912  -0.692  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.015  -0.575  -0.164  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.218   0.493   1.045  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.425   1.246  -1.679  1.00  0.00           H  
HETATM   27  H15 UNL     1       0.517   2.417  -0.674  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.064   1.863   1.250  1.00  0.00           H  
HETATM   29  H17 UNL     1       2.963   2.528  -0.151  1.00  0.00           H  
HETATM   30  H18 UNL     1       5.457  -1.024   1.886  1.00  0.00           H  
HETATM   31  H19 UNL     1       6.086  -0.581   0.238  1.00  0.00           H  
HETATM   32  H20 UNL     1       4.632  -1.623   0.372  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
CONECT   10   11   12   12
CONECT   11   30   31   32
END

HMDB0038602
     RDKit          3D
Octyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.1880   -0.0051    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -0.4166   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -1.5429   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -1.1478   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    0.0177   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    0.3267   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    1.4824   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    1.6754    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.5206    0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.4572    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766   -0.7674    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    1.4418    1.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    0.7758    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492    0.3674    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -0.9295    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -0.8635   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287    0.4154   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143   -2.3715   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883   -1.9340   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -0.9634    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -2.0123   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.1811   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    0.9120   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -0.5748   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    0.4933    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.2456   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    2.4169   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.8626    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    2.5277   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -1.0244    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -0.5813    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -1.6231    0.3718 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
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Caprylyl acetate	ChEBI
N-Octanyl acetate	ChEBI
Octyl ethanoate	ChEBI
Caprylyl acetic acid	Generator
N-Octanyl acetic acid	Generator
Octyl ethanoic acid	Generator
Octyl acetic acid	Generator
1-Octanol acetate	HMDB
1-Octyl acetate	HMDB
2-Ethylhexyl acetate	HMDB
Acetate C-8	HMDB
Acetic acid N-octyl ester	HMDB
Acetic acid octyl ester	HMDB, MeSH
Acetic acid, octyl ester	HMDB
FEMA 2806	HMDB
N-Octyl acetate	HMDB
N-Octyl ethanoate	HMDB
Octanol acetate	HMDB
Octyl acetate, normal	HMDB
Octyl alcohol acetate	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

octyl acetate

Traditional Name

octyl acetate

CAS Registry Number

112-14-1

SMILES

CCCCCCCCOC(C)=O

InChI Identifier

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

InChI Key

YLYBTZIQSIBWLI-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:87495 )
Wax monoesters (LMFA07010197 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Feces (PMID: 21970810)
Urine (HMDB: HMDB0038602)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038602)

Source

Endogenous

Endogenous (HMDB: HMDB0038602)

Plant

Animal

Animal (HMDB: HMDB0038602)

Exogenous

Food

Food (HMDB: HMDB0038602)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)

Citrus

Lemon (FooDB: FOOD00054)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Citrus (FooDB: FOOD00859)

Pome

Pear (FooDB: FOOD00152)
Asian pear (FooDB: FOOD00291)

Fruits (FooDB: FOOD00871)

Berry

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

Gourd

Muskmelon (FooDB: FOOD00064)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Exogenous (HMDB: HMDB0038602)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038602)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038602)

Lipid metabolism pathway (HMDB: HMDB0038602)

Cellular process

Cell signaling (HMDB: HMDB0038602)

Biochemical process

Lipid transport (HMDB: HMDB0038602)

Role

Biological role

Energy source (HMDB: HMDB0038602)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038602)

Pharmaceutical industry

Biomarker

Celiac disease (MarkerDB: MDB00029903)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-38.5 °C	Not Available
Boiling Point	206.00 to 211.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	33.39 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.842 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.039 g/L	ALOGPS
logP	4.12	ALOGPS
logP	3.02	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	49.69 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]+	141.908	31661259
DarkChem	[M-H]-	138.588	31661259
DeepCCS	[M+H]+	148.194	30932474
DeepCCS	[M-H]-	145.025	30932474
DeepCCS	[M-2H]-	182.296	30932474
DeepCCS	[M+Na]+	157.321	30932474
AllCCS	[M+H]+	143.7	32859911
AllCCS	[M+H-H2O]+	139.9	32859911
AllCCS	[M+NH4]+	147.3	32859911
AllCCS	[M+Na]+	148.3	32859911
AllCCS	[M-H]-	145.6	32859911
AllCCS	[M+Na-2H]-	147.3	32859911
AllCCS	[M+HCOO]-	149.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octyl acetate	CCCCCCCCOC(C)=O	1472.0	Standard polar	33892256
Octyl acetate	CCCCCCCCOC(C)=O	1218.1	Standard non polar	33892256
Octyl acetate	CCCCCCCCOC(C)=O	1235.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Octyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-a81fd8b1966f2694f866	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-ad8f2fb68399e500c0c0	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octyl acetate EI-B (Non-derivatized)	splash10-06zc-9000000000-06f9431c8788ad124bc0	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octyl acetate CI-B (Non-derivatized)	splash10-00di-0900000000-e264fc6a084c268fd0a9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octyl acetate EI-B (Non-derivatized)	splash10-0006-9000000000-699c43ddb8113422b57c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-a81fd8b1966f2694f866	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octyl acetate EI-B (Non-derivatized)	splash10-052f-9000000000-ad8f2fb68399e500c0c0	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octyl acetate EI-B (Non-derivatized)	splash10-06zc-9000000000-06f9431c8788ad124bc0	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octyl acetate CI-B (Non-derivatized)	splash10-00di-0900000000-e264fc6a084c268fd0a9	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octyl acetate EI-B (Non-derivatized)	splash10-0006-9000000000-699c43ddb8113422b57c	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-d6b38fed7584c47715bf	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl 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 - Octyl acetate 10V, Positive-QTOF	splash10-00di-1900000000-8b1904c66840d99f0149	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl acetate 20V, Positive-QTOF	splash10-03di-4900000000-acd5372ebeefeda06075	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl acetate 40V, Positive-QTOF	splash10-052f-9000000000-6fd144c97864a0a1a09e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl acetate 10V, Negative-QTOF	splash10-00di-4900000000-963a79288ee88b4a6ea0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl acetate 20V, Negative-QTOF	splash10-0a4i-9300000000-1260e6fabd60560129e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl acetate 40V, Negative-QTOF	splash10-0a4l-9100000000-4557d26ca4723c7f500e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl acetate 10V, Positive-QTOF	splash10-0c03-9200000000-019772229b70c869bdde	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl acetate 20V, Positive-QTOF	splash10-0a4l-9000000000-57c254fc5265467bf715	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl acetate 40V, Positive-QTOF	splash10-052f-9000000000-47b4dacfa26a0ea90f6d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl acetate 10V, Negative-QTOF	splash10-0adi-4900000000-f3027cda3904aa4858d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-44b00526d2367622ff35	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl acetate 40V, Negative-QTOF	splash10-0a4l-9100000000-e91e8e12c0746d0bf332	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	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

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected and Quantified	0-6366.175 nmol/g wet feces	Children (1-13 years old)	Not Specified	Normal	21970810	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Not Specified	Normal	27452636	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected and Quantified	0-20182.131 nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	21970810	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Not Specified	celiac disease	27452636	details

Associated Disorders and Diseases

Disease References

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 ]
De Angelis M, Vannini L, Di Cagno R, Cavallo N, Minervini F, Francavilla R, Ercolini D, Gobbetti M: Salivary and fecal microbiota and metabolome of celiac children under gluten-free diet. Int J Food Microbiol. 2016 Dec 19;239:125-132. doi: 10.1016/j.ijfoodmicro.2016.07.025. Epub 2016 Jul 19. [PubMed:27452636 ]

Associated OMIM IDs

212750 (Celiac disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017993

KNApSAcK ID

C00035557

Chemspider ID

7872

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Octyl_acetate

METLIN ID

Not Available

PubChem Compound

8164

PDB ID

Not Available

ChEBI ID

87495

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00029903

Good Scents ID

rw1003462

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 Octyl acetate (HMDB0038602)

MOL for HMDB0038602 (Octyl acetate)

3D MOL for HMDB0038602 (Octyl acetate)

3D SDF for HMDB0038602 (Octyl acetate)

3D-SDF for HMDB0038602 (Octyl acetate)

PDB for HMDB0038602 (Octyl acetate)

3D PDB for HMDB0038602 (Octyl acetate)

SMILES for HMDB0038602 (Octyl acetate)

INCHI for HMDB0038602 (Octyl acetate)

Structure for HMDB0038602 (Octyl acetate)

3D Structure for HMDB0038602 (Octyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra