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Showing metabocard for (E)-3-Heptenyl acetate (HMDB0037618)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:52:16 UTC
Update Date2023-02-21 17:25:51 UTC
HMDB IDHMDB0037618
Secondary Accession Numbers
  • HMDB37618
Metabolite Identification
Common Name(E)-3-Heptenyl acetate
Description(E)-3-Heptenyl 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). Based on a literature review very few articles have been published on (E)-3-Heptenyl acetate.
Structure
Data?1677000351
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037618 ((E)-3-Heptenyl acetate)


  Mrv0541 05061309542D          

 11 10  0  0  0  0            999 V2000
   -4.6993   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037618 ((E)-3-Heptenyl acetate)

HMDB0037618
     RDKit          3D
(E)-3-Heptenyl acetate
 27 26  0  0  0  0  0  0  0  0999 V2000
   -4.7608    0.2580   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627    0.4859   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.0849    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    0.0931    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -0.9601    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673   -0.9045    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    0.5182    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    0.6100    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    0.0249   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    0.1497   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.6161   -1.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993    0.9238   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    0.4354    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -0.7928   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554    1.5654   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -0.0105   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -1.1361    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    0.4986    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    1.0764    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -1.9390    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -1.2682    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -1.5829   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    1.0392   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    1.0384    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6718   -0.0284   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -0.5690    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326    1.1753   -0.0920 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

3D SDF for HMDB0037618 ((E)-3-Heptenyl acetate)


  Mrv0541 05061309542D          

 11 10  0  0  0  0            999 V2000
   -4.6993   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037618

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C\CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+

> <INCHI_KEY>
AAYIYWGTGAUKQY-AATRIKPKSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.831561093034445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-hept-3-en-1-yl acetate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.218231694666666

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.994485564714685

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.20600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-hept-3-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037618 ((E)-3-Heptenyl acetate)

HMDB0037618
     RDKit          3D
(E)-3-Heptenyl acetate
 27 26  0  0  0  0  0  0  0  0999 V2000
   -4.7608    0.2580   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627    0.4859   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.0849    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    0.0931    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -0.9601    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673   -0.9045    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    0.5182    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    0.6100    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    0.0249   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    0.1497   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.6161   -1.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993    0.9238   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    0.4354    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -0.7928   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554    1.5654   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -0.0105   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -1.1361    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    0.4986    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    1.0764    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -1.9390    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -1.2682    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -1.5829   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    1.0392   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    1.0384    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6718   -0.0284   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -0.5690    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326    1.1753   -0.0920 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

PDB for HMDB0037618 ((E)-3-Heptenyl acetate)

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      -8.772  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.438  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.105  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.771  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9    2   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0037618 ((E)-3-Heptenyl acetate)

COMPND    HMDB0037618
HETATM    1  C1  UNL     1      -4.761   0.258  -0.295  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.263   0.486  -0.455  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.608  -0.085   0.784  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.116   0.093   0.721  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.323  -0.960   0.752  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.167  -0.904   0.696  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.666   0.518   0.596  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.053   0.610   0.545  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.795   0.025  -0.464  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.278   0.150  -0.475  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.221  -0.616  -1.377  1.00  0.00           O  
HETATM   12  H1  UNL     1      -5.299   0.924  -0.978  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.059   0.435   0.780  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.006  -0.793  -0.530  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.055   1.565  -0.508  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.915  -0.010  -1.379  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.834  -1.136   0.945  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.982   0.499   1.650  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.663   1.076   0.651  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.814  -1.939   0.825  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.512  -1.268   1.709  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.575  -1.583  -0.050  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.159   1.039  -0.245  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.323   1.038   1.523  1.00  0.00           H  
HETATM   25  H14 UNL     1       5.672  -0.028  -1.482  1.00  0.00           H  
HETATM   26  H15 UNL     1       5.742  -0.569   0.245  1.00  0.00           H  
HETATM   27  H16 UNL     1       5.533   1.175  -0.092  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    5   19
CONECT    5    6   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   25   26   27
END
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SMILES for HMDB0037618 ((E)-3-Heptenyl acetate)

CCC\C=C\CCOC(C)=O
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INCHI for HMDB0037618 ((E)-3-Heptenyl acetate)

InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-3-Heptenyl acetic acidGenerator
(e)-Hept-3-enyl acetateHMDB
(Z)-Hept-3-enyl acetateHMDB
1-Acetate(3E)-3-hepten-1-olHMDB
1-Acetate(3Z)-3-hepten-1-olHMDB
3-Hepten-1-ol, acetateHMDB
3-Hepten-1-yl acetateHMDB
Acetate(3E)-3-hepten-1-olHMDB
Acetate(3Z)-3-hepten-1-olHMDB
Acetate(e)-3-hepten-1-olHMDB
Acetate(Z)-3-hepten-1-olHMDB
cis-3-Heptenyl acetateHMDB
FEMA 3493HMDB
trans-3-Heptenyl acetateHMDB
(3E)-Hept-3-en-1-yl acetic acidGenerator
Chemical FormulaC9H16O2
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
IUPAC Name(3E)-hept-3-en-1-yl acetate
Traditional Name(3E)-hept-3-en-1-yl acetate
CAS Registry Number1576-77-8
SMILES
CCC\C=C\CCOC(C)=O
InChI Identifier
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InChI KeyAAYIYWGTGAUKQY-AATRIKPKSA-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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point55.00 to 57.00 °C. @ 3.00 mm HgThe Good Scents Company Information System
Water Solubility158.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.947 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP3.07ALOGPS
logP2.22ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.21 m³·mol⁻¹ChemAxon
Polarizability18.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.10131661259
DarkChem[M-H]-134.40231661259
DeepCCS[M+H]+138.45430932474
DeepCCS[M-H]-135.27730932474
DeepCCS[M-2H]-172.32530932474
DeepCCS[M+Na]+147.43930932474
AllCCS[M+H]+138.332859911
AllCCS[M+H-H2O]+134.332859911
AllCCS[M+NH4]+142.032859911
AllCCS[M+Na]+143.132859911
AllCCS[M-H]-140.232859911
AllCCS[M+Na-2H]-142.232859911
AllCCS[M+HCOO]-144.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-3-Heptenyl acetateCCC\C=C\CCOC(C)=O1448.4Standard polar33892256
(E)-3-Heptenyl acetateCCC\C=C\CCOC(C)=O1091.1Standard non polar33892256
(E)-3-Heptenyl acetateCCC\C=C\CCOC(C)=O1136.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-3-Heptenyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-4f7c1427c04755123e1b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-3-Heptenyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-3-Heptenyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl acetate 10V, Positive-QTOFsplash10-0a4i-4900000000-354ca03ede279be217ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl acetate 20V, Positive-QTOFsplash10-0002-9200000000-d38a8c503f6a378c75272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-64b866e654f89bea2c0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl acetate 10V, Negative-QTOFsplash10-0a4i-5900000000-19a71ffab8140ab46a982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-a8a2348749888507486d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-b76606dfad4525c2208b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl acetate 10V, Negative-QTOFsplash10-0a4i-7900000000-a030a9eb2b5ee360ffce2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl acetate 20V, Negative-QTOFsplash10-0a4i-9100000000-2baba88275d7862bfff42021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl acetate 40V, Negative-QTOFsplash10-052f-9000000000-766ec2a773e2270435292021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl acetate 10V, Positive-QTOFsplash10-0aov-9000000000-90d7d4c12b156c7c67ad2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl acetate 20V, Positive-QTOFsplash10-0aou-9000000000-cf7da08254c5dd86f9162021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3-Heptenyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-002da74ba28444851e442021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016731
KNApSAcK IDNot Available
Chemspider ID4515577
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5363206
PDB IDNot Available
ChEBI ID171759
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036491
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .