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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:42:39 UTC

Update Date

2023-02-21 17:27:48 UTC

HMDB ID

HMDB0040167

Secondary Accession Numbers

HMDB40167

Metabolite Identification

Common Name

(±)-3-Octyl acetate

Description

(±)-3-Octyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group) (±)-3-Octyl acetate is found, on average, in the highest concentration within orange mints (Mentha aquatica). This could make (±)-3-octyl acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (±)-3-Octyl acetate.

Structure

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

HMDB0040167
     RDKit          3D
(±)-3-Octyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.1822   -0.2303   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    0.4972    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.0339    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    0.3164    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -0.1859    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    0.0416   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    1.5283   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    1.6504   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -0.5347    0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -1.4685   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -2.0749   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -1.8366   -1.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -1.2697   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3223   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786   -0.3381   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125    0.1652    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945    1.5823    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.5479    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734   -1.0626    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.2421   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    1.3808   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529    0.3977    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -1.2631    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   -0.4098   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    1.9666   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    2.0844    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    1.5288   -2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    0.9588   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    2.6934   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983   -1.8344    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029   -1.7587   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -3.1865   -0.2627 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
  6  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
  7 25  1  0
  7 26  1  0
  8 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

HMDB0040167
     RDKit          3D
(±)-3-Octyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.1822   -0.2303   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    0.4972    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.0339    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    0.3164    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -0.1859    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    0.0416   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    1.5283   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    1.6504   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -0.5347    0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -1.4685   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -2.0749   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -1.8366   -1.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -1.2697   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3223   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786   -0.3381   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125    0.1652    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945    1.5823    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.5479    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734   -1.0626    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.2421   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    1.3808   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529    0.3977    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -1.2631    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   -0.4098   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    1.9666   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    2.0844    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    1.5288   -2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    0.9588   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    2.6934   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983   -1.8344    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029   -1.7587   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -3.1865   -0.2627 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
  6  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
  7 25  1  0
  7 26  1  0
  8 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       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.828  -4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.495  -4.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.162  -4.207   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.828  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    9                                                            
CONECT    4    1    6                                                       
CONECT    5    2   10                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   10                                                       
CONECT    9    3   11   12                                                  
CONECT   10    5    8   12                                                  
CONECT   11    9                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0040167
HETATM    1  C1  UNL     1       4.182  -0.230  -0.438  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.800   0.497   0.842  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.434   0.034   1.267  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.374   0.316   0.221  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.068  -0.186   0.755  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.052   0.042  -0.200  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.225   1.528  -0.495  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.392   1.650  -1.476  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.258  -0.535   0.164  1.00  0.00           O  
HETATM   10  C9  UNL     1      -2.931  -1.469  -0.567  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.209  -2.075  -0.175  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.413  -1.837  -1.662  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.773  -1.270  -0.388  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.796   0.322  -1.307  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.279  -0.338  -0.539  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.512   0.165   1.626  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.895   1.582   0.754  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.109   0.548   2.193  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.473  -1.063   1.419  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.688  -0.242  -0.697  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.374   1.381  -0.061  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.153   0.398   1.682  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.170  -1.263   0.948  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.755  -0.410  -1.194  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.345   1.967  -0.983  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.531   2.084   0.426  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.029   1.529  -2.513  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.187   0.959  -1.189  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.794   2.693  -1.381  1.00  0.00           H  
HETATM   30  H18 UNL     1      -4.498  -1.834   0.859  1.00  0.00           H  
HETATM   31  H19 UNL     1      -5.003  -1.759  -0.883  1.00  0.00           H  
HETATM   32  H20 UNL     1      -4.154  -3.187  -0.263  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    9   24
CONECT    7    8   25   26
CONECT    8   27   28   29
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   30   31   32
END

HMDB0040167
     RDKit          3D
(±)-3-Octyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.1822   -0.2303   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    0.4972    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.0339    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    0.3164    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -0.1859    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    0.0416   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    1.5283   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    1.6504   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -0.5347    0.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -1.4685   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -2.0749   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -1.8366   -1.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -1.2697   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3223   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786   -0.3381   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125    0.1652    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945    1.5823    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.5479    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734   -1.0626    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.2421   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    1.3808   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529    0.3977    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -1.2631    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   -0.4098   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449    1.9666   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    2.0844    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287    1.5288   -2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    0.9588   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    2.6934   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983   -1.8344    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029   -1.7587   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -3.1865   -0.2627 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
  6  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
  7 25  1  0
  7 26  1  0
  8 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
(±)-3-octyl acetic acid	Generator
FEMA 3583	HMDB
Octan-3-yl acetic acid	Generator

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

octan-3-yl acetate

Traditional Name

octan-3-yl acetate

CAS Registry Number

50373-56-3

SMILES

CCCCCC(CC)OC(C)=O

InChI Identifier

InChI=1S/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3

InChI Key

STZUZYMKSMSTOU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Cell membrane (FooDB: )
Membrane (FooDB: )

Route of exposure

Enteral

Ingestion (FooDB: )

Source

Exogenous

Food

Food (FooDB: )

Herb and spice

Herb

Spearmint (FooDB: FOOD00112)
Orange mint (FooDB: FOOD00110)

Endogenous

Plant

Plant (FooDB: )

Process

Not Available

Role

Biological role

Nutrient (FooDB: )

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (FooDB: )

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.084 g/L	ALOGPS
logP	3.91	ALOGPS
logP	3.07	ChemAxon
logS	-3.3	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	7	ChemAxon
Refractivity	49.43 m³·mol⁻¹	ChemAxon
Polarizability	20.95 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]+	141.75	31661259
DarkChem	[M-H]-	139.303	31661259
DeepCCS	[M+H]+	145.606	30932474
DeepCCS	[M-H]-	142.306	30932474
DeepCCS	[M-2H]-	179.702	30932474
DeepCCS	[M+Na]+	154.77	30932474
AllCCS	[M+H]+	145.7	32859911
AllCCS	[M+H-H2O]+	141.8	32859911
AllCCS	[M+NH4]+	149.3	32859911
AllCCS	[M+Na]+	150.3	32859911
AllCCS	[M-H]-	144.9	32859911
AllCCS	[M+Na-2H]-	146.8	32859911
AllCCS	[M+HCOO]-	148.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-3-Octyl acetate	CCCCCC(CC)OC(C)=O	1385.4	Standard polar	33892256
(??)-3-Octyl acetate	CCCCCC(CC)OC(C)=O	1138.6	Standard non polar	33892256
(??)-3-Octyl acetate	CCCCCC(CC)OC(C)=O	1122.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - (±)-3-Octyl acetate EI-B (Non-derivatized)	splash10-0006-9100000000-e3f1be8935925204bdc7	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (±)-3-Octyl acetate EI-B (Non-derivatized)	splash10-0006-9100000000-e3f1be8935925204bdc7	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-3-Octyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9300000000-40947903bcecadf670c5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-3-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 - (±)-3-Octyl acetate 10V, Positive-QTOF	splash10-00di-0900000000-d730ea402570072f523a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Octyl acetate 20V, Positive-QTOF	splash10-03e9-4900000000-060c0ffc57e273e9c984	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Octyl acetate 40V, Positive-QTOF	splash10-0596-9100000000-e71343c9b67458ddea52	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Octyl acetate 10V, Negative-QTOF	splash10-00fr-1900000000-05461215452746100cd0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Octyl acetate 20V, Negative-QTOF	splash10-05di-5900000000-471ce00d865c537652f1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Octyl acetate 40V, Negative-QTOF	splash10-0c29-9400000000-b571eca38bf15b03c0cf	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Octyl acetate 10V, Positive-QTOF	splash10-05fu-9100000000-a9c54d2f15638bcc9b49	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Octyl acetate 20V, Positive-QTOF	splash10-0abc-9000000000-e2c746b4076785289412	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Octyl acetate 40V, Positive-QTOF	splash10-0a4l-9000000000-4616467fc0ba73890681	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Octyl acetate 10V, Negative-QTOF	splash10-0a6r-7900000000-26da644a397e071ecace	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Octyl acetate 20V, Negative-QTOF	splash10-0a6r-9500000000-d000e78ffa315638691a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-Octyl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-8dc97f621de1cc9e2c11	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

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

FDB019876

KNApSAcK ID

Not Available

Chemspider ID

454668

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

521238

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (±)-3-Octyl acetate (HMDB0040167)

MOL for HMDB0040167 ((±)-3-Octyl acetate)

3D MOL for HMDB0040167 ((±)-3-Octyl acetate)

3D SDF for HMDB0040167 ((±)-3-Octyl acetate)

3D-SDF for HMDB0040167 ((±)-3-Octyl acetate)

PDB for HMDB0040167 ((±)-3-Octyl acetate)

3D PDB for HMDB0040167 ((±)-3-Octyl acetate)

SMILES for HMDB0040167 ((±)-3-Octyl acetate)

INCHI for HMDB0040167 ((±)-3-Octyl acetate)

Structure for HMDB0040167 ((±)-3-Octyl acetate)

3D Structure for HMDB0040167 ((±)-3-Octyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra