Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:18 UTC

Update Date

2023-02-21 17:19:26 UTC

HMDB ID

HMDB0030031

Secondary Accession Numbers

HMDB30031

Metabolite Identification

Common Name

(±)-6-Methyl-5-hepten-2-yl acetate

Description

(±)-6-Methyl-5-hepten-2-yl 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) (±)-6-Methyl-5-hepten-2-yl acetate is a fruity tasting compound. Based on a literature review a significant number of articles have been published on (±)-6-Methyl-5-hepten-2-yl acetate.

Structure

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

HMDB0030031
     RDKit          3D
(±)-6-Methyl-5-hepten-2-yl acetate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.0777    0.7826    2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -0.1412    1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -1.3967    1.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    0.3024    0.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -0.6161   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861   -0.2806   -2.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -0.5437   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -0.7983   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   -0.6933   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    0.2084   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    1.1025    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    0.3265   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    1.6701    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584    0.2623    3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606    1.0233    3.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -1.6312   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -0.1978   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -1.0405   -2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    0.7336   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -1.3201   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    0.4244   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -1.8012    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498   -0.0580    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -1.3838   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    1.8586    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.7016    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    0.5001    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    0.0905    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -0.4074   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    1.3233   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

HMDB0030031
     RDKit          3D
(±)-6-Methyl-5-hepten-2-yl acetate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.0777    0.7826    2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -0.1412    1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -1.3967    1.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    0.3024    0.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -0.6161   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861   -0.2806   -2.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -0.5437   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -0.7983   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   -0.6933   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    0.2084   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    1.1025    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    0.3265   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    1.6701    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584    0.2623    3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606    1.0233    3.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -1.6312   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -0.1978   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -1.0405   -2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    0.7336   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -1.3201   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    0.4244   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -1.8012    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498   -0.0580    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -1.3838   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    1.8586    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.7016    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    0.5001    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    0.0905    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -0.4074   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    1.3233   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  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      -5.747   0.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080   0.413   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.413  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.414  -0.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    1    2    6                                                  
CONECT    9    3    7   12                                                  
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0030031
HETATM    1  C1  UNL     1      -3.078   0.783   2.509  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.671  -0.141   1.411  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.828  -1.397   1.559  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.123   0.302   0.217  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.766  -0.616  -0.764  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.586  -0.281  -2.018  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.320  -0.544  -1.173  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.627  -0.798  -0.035  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.017  -0.693  -0.593  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.838   0.208  -0.105  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.391   1.102   0.978  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.210   0.327  -0.641  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.568   1.670   2.054  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.858   0.262   3.098  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.261   1.023   3.194  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.985  -1.631  -0.431  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.637  -0.198  -1.663  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.475  -1.041  -2.790  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.268   0.734  -2.335  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.176  -1.320  -1.966  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.045   0.424  -1.639  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.470  -1.801   0.417  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.450  -0.058   0.754  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.282  -1.384  -1.391  1.00  0.00           H  
HETATM   25  H13 UNL     1       3.148   1.859   1.261  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.478   1.702   0.690  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.063   0.500   1.870  1.00  0.00           H  
HETATM   28  H16 UNL     1       4.989   0.091   0.104  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.365  -0.407  -1.480  1.00  0.00           H  
HETATM   30  H18 UNL     1       4.317   1.323  -1.094  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7   16
CONECT    6   17   18   19
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   10   10   24
CONECT   10   11   12
CONECT   11   25   26   27
CONECT   12   28   29   30
END

HMDB0030031
     RDKit          3D
(±)-6-Methyl-5-hepten-2-yl acetate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.0777    0.7826    2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -0.1412    1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -1.3967    1.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    0.3024    0.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -0.6161   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861   -0.2806   -2.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -0.5437   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -0.7983   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   -0.6933   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    0.2084   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    1.1025    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    0.3265   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    1.6701    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584    0.2623    3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606    1.0233    3.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -1.6312   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -0.1978   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -1.0405   -2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    0.7336   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -1.3201   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    0.4244   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -1.8012    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498   -0.0580    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -1.3838   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    1.8586    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.7016    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    0.5001    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    0.0905    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -0.4074   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    1.3233   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(±)-6-methyl-5-hepten-2-yl acetic acid	Generator
1,5-Dimethylhex-4-enyl acetate	HMDB
5-Hepten-2-ol, 6-methyl-, 2-acetate	HMDB
5-Hepten-2-ol, 6-methyl-, acetate	HMDB
6-Methyl-5-hepten-2-ol, acetate	HMDB
6-Methylhept-5-en-2-yl acetic acid	Generator

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

6-methylhept-5-en-2-yl acetate

Traditional Name

6-methylhept-5-en-2-yl acetate

CAS Registry Number

19162-00-6

SMILES

CC(CCC=C(C)C)OC(C)=O

InChI Identifier

InChI=1S/C10H18O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3

InChI Key

ZAKWGQOSOHQPJA-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

Physiological effect

Organoleptic effect

Odor

Fruity

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0030031)

Exogenous

Food

Food (HMDB: HMDB0030031)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0030031)

Role

Biological role

Energy source (HMDB: HMDB0030031)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030031)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0030031)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	184.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	53.9 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.173 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.99 g/L	ALOGPS
logP	3.69	ALOGPS
logP	2.43	ChemAxon
logS	-2.2	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	5	ChemAxon
Refractivity	50.31 m³·mol⁻¹	ChemAxon
Polarizability	20.16 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]+	141.25	31661259
DarkChem	[M-H]-	137.792	31661259
DeepCCS	[M+H]+	142.714	30932474
DeepCCS	[M-H]-	139.086	30932474
DeepCCS	[M-2H]-	176.429	30932474
DeepCCS	[M+Na]+	151.823	30932474
AllCCS	[M+H]+	142.3	32859911
AllCCS	[M+H-H2O]+	138.4	32859911
AllCCS	[M+NH4]+	145.9	32859911
AllCCS	[M+Na]+	146.9	32859911
AllCCS	[M-H]-	142.6	32859911
AllCCS	[M+Na-2H]-	144.4	32859911
AllCCS	[M+HCOO]-	146.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-6-Methyl-5-hepten-2-yl acetate	CC(CCC=C(C)C)OC(C)=O	1449.0	Standard polar	33892256
(??)-6-Methyl-5-hepten-2-yl acetate	CC(CCC=C(C)C)OC(C)=O	1154.0	Standard non polar	33892256
(??)-6-Methyl-5-hepten-2-yl acetate	CC(CCC=C(C)C)OC(C)=O	1134.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9100000000-0adefa0852d2cd262516	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-6-Methyl-5-hepten-2-yl 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 - (±)-6-Methyl-5-hepten-2-yl acetate 10V, Positive-QTOF	splash10-0229-1900000000-2b816afa3fed78ab3d0a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 20V, Positive-QTOF	splash10-03di-5900000000-06569d4a32b444464d99	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 40V, Positive-QTOF	splash10-03xu-9200000000-fed0ffadeac1a8a6b343	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 10V, Negative-QTOF	splash10-016r-1900000000-7208e6550a58e6f0bc5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 20V, Negative-QTOF	splash10-0a6r-5900000000-0d5603e6949a963df02f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 40V, Negative-QTOF	splash10-0a4i-9500000000-be8be160ce20ebee67c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 10V, Positive-QTOF	splash10-08fr-9500000000-eaae868048e68c878e39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 20V, Positive-QTOF	splash10-001i-9000000000-812f4cf18067dd60c077	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 40V, Positive-QTOF	splash10-052f-9000000000-c7cf854096dabe02eab6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 10V, Negative-QTOF	splash10-0ar0-3900000000-04fa28c215c2e2717fc0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 20V, Negative-QTOF	splash10-0a4i-9200000000-c3553bf5b13b140bc283	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-6-Methyl-5-hepten-2-yl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-29c03a259cd32427b1c7	2021-09-22	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]+)	2023-02-03	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001329

KNApSAcK ID

Not Available

Chemspider ID

79344

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87947

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1451811

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 (±)-6-Methyl-5-hepten-2-yl acetate (HMDB0030031)

MOL for HMDB0030031 ((±)-6-Methyl-5-hepten-2-yl acetate)

3D MOL for HMDB0030031 ((±)-6-Methyl-5-hepten-2-yl acetate)

3D SDF for HMDB0030031 ((±)-6-Methyl-5-hepten-2-yl acetate)

3D-SDF for HMDB0030031 ((±)-6-Methyl-5-hepten-2-yl acetate)

PDB for HMDB0030031 ((±)-6-Methyl-5-hepten-2-yl acetate)

3D PDB for HMDB0030031 ((±)-6-Methyl-5-hepten-2-yl acetate)

SMILES for HMDB0030031 ((±)-6-Methyl-5-hepten-2-yl acetate)

INCHI for HMDB0030031 ((±)-6-Methyl-5-hepten-2-yl acetate)

Structure for HMDB0030031 ((±)-6-Methyl-5-hepten-2-yl acetate)

3D Structure for HMDB0030031 ((±)-6-Methyl-5-hepten-2-yl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra