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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:07 UTC
Update Date2021-10-13 06:23:07 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
Data?1563862247
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
Disposition

Biological location

Source

Route of exposure

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
PropertyValueSource
Water Solubility1.03 g/LALOGPS
logP10(2.44) g/LALOGPS
logP10(1.57) g/LChemAxon
logS10(-2.1) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.57 m³·mol⁻¹ChemAxon
Polarizability16.24 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]+135.39731661259
DarkChem[M-H]-131.14131661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-Hexadienyl acetateC\C=C\C=C\COC(C)=O1603.9Standard polar33892256
2,4-Hexadienyl acetateC\C=C\C=C\COC(C)=O1075.5Standard non polar33892256
2,4-Hexadienyl acetateC\C=C\C=C\COC(C)=O1117.0Semi standard non polar33892256
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.. .