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Showing metabocard for 2,4-Hexadienyl acetate (HMDB0032311)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:07 UTC
Update Date2023-02-21 17:21:53 UTC
HMDB IDHMDB0032311
Secondary Accession Numbers
  • HMDB32311
Metabolite Identification
Common Name2,4-Hexadienyl acetate
Description2,4-Hexadienyl acetate, also known as sorbyl 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 2,4-Hexadienyl acetate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032311 (2,4-Hexadienyl acetate)

  Mrv0541 05061306272D          

 10  9  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  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  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0032311 (2,4-Hexadienyl acetate)

HMDB0032311
     RDKit          3D
2,4-Hexadienyl acetate
 22 21  0  0  0  0  0  0  0  0999 V2000
   -4.0453   -1.1666   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -0.7354   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -1.6142   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -1.2141   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259   -0.8230    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    0.4890    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    1.2242    0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    1.3048    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    2.4897   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    0.2049    0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910   -1.6823   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -1.8000   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -0.2407   -1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    0.2351   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -2.5676   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -2.5120   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -1.5348    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    0.2934    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    1.1541    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    3.2271    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    2.9920   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    2.2763   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  8 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
M  END
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3D SDF for HMDB0032311 (2,4-Hexadienyl acetate)

  Mrv0541 05061306272D          

 10  9  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  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  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032311

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C\C=C\COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3/b4-3+,6-5+

> <INCHI_KEY>
PXVKYPFROMBALG-VNKDHWASSA-N

> <FORMULA>
C8H12O2

> <MOLECULAR_WEIGHT>
140.1797

> <EXACT_MASS>
140.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.23975625104079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-hexa-2,4-dien-1-yl acetate

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.5676488329999998

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004437582000482

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.56760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-hexadien-1-ol, acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032311 (2,4-Hexadienyl acetate)

HMDB0032311
     RDKit          3D
2,4-Hexadienyl acetate
 22 21  0  0  0  0  0  0  0  0999 V2000
   -4.0453   -1.1666   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -0.7354   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -1.6142   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -1.2141   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259   -0.8230    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885    0.4890    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    1.2242    0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    1.3048    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    2.4897   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    0.2049    0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910   -1.6823   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -1.8000   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -0.2407   -1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    0.2351   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135   -2.5676   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -2.5120   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -1.5348    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    0.2934    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    1.1541    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    3.2271    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    2.9920   -1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    2.2763   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  8 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
M  END
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PDB for HMDB0032311 (2,4-Hexadienyl 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       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.310  -4.001   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0032311 (2,4-Hexadienyl acetate)

COMPND    HMDB0032311
HETATM    1  C1  UNL     1      -4.045  -1.167  -1.233  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.798  -0.735  -0.625  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.735  -1.614  -0.582  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.592  -1.214  -0.024  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.526  -0.823   0.523  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.789   0.489   1.135  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.754   1.224   0.586  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.959   1.305   0.131  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.664   2.490  -0.421  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.656   0.205   0.143  1.00  0.00           O  
HETATM   11  H1  UNL     1      -4.691  -1.682  -0.538  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.826  -1.800  -2.150  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.499  -0.241  -1.658  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.632   0.235  -0.207  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.014  -2.568  -1.037  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.049  -2.512  -0.039  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.320  -1.535   0.464  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.881   0.293   2.250  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.152   1.154   1.120  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.664   3.227   0.423  1.00  0.00           H  
HETATM   21  H11 UNL     1       3.125   2.992  -1.248  1.00  0.00           H  
HETATM   22  H12 UNL     1       4.695   2.276  -0.757  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   14
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   17
CONECT    6    7   18   19
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   20   21   22
END
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SMILES for HMDB0032311 (2,4-Hexadienyl acetate)

C\C=C\C=C\COC(C)=O
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INCHI for HMDB0032311 (2,4-Hexadienyl acetate)

InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3/b4-3+,6-5+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-Hexadienyl acetic acidGenerator
(2E,4E)-2,4-Hexadienyl acetateHMDB
2,4-Hexadien-1-ol, 1-acetateHMDB
2,4-Hexadien-1-ol, acetateHMDB
2,4-Hexadienylester kyseliny octoveHMDB
Acetic acid, 2,4-hexadien-1-ol esterHMDB
Acetic acid, 2,4-hexadienyl esterHMDB
Hexa-2,4-dienyl acetateHMDB
Sorbyl acetateHMDB
trans,trans-2,4-Hexadienyl acetateHMDB
trans,trans-Hexa-2,4-dienyl acetateHMDB
2E,4E-Hexadienyl acetic acidHMDB
Chemical FormulaC8H12O2
Average Molecular Weight140.1797
Monoisotopic Molecular Weight140.083729628
IUPAC Name(2E,4E)-hexa-2,4-dien-1-yl acetate
Traditional Name2,4-hexadien-1-ol, acetate
CAS Registry Number1516-17-2
SMILES
C\C=C\C=C\COC(C)=O
InChI Identifier
InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3/b4-3+,6-5+
InChI KeyPXVKYPFROMBALG-VNKDHWASSA-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point100.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility747.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.195 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB009559
KNApSAcK IDNot Available
Chemspider ID4515830
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5363491
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026241
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .