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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:07 UTC
Update Date2019-07-23 06:10:47 UTC
HMDB IDHMDB0032313
Secondary Accession Numbers
  • HMDB32313
Metabolite Identification
Common Name2,4-Hexadienyl isobutyrate
Description2,4-Hexadienyl isobutyrate, also known as sorbyl isobutyrate, 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). 2,4-Hexadienyl isobutyrate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,4-Hexadienyl isobutyrate is an apple, fruity, and galbanum tasting compound. Outside of the human body,.
Structure
Data?1563862247
Synonyms
ValueSource
2,4-Hexadienyl isobutyric acidGenerator
2,4-Hexadienyl 2-methylpropanoateHMDB
2,4-HEXADIENYLISOBUTYRATEHMDB
2-Methylpropanoic acid 2,4-hexadienyl esterHMDB
3,5-Hexadienyl isobutyrateHMDB
Hexa-2,4-dienyl isobutyrateHMDB
Isobutyric acid, 2,4-hexadienyl esterHMDB
Isobutyric acid, 2,4-hexadienyl ester (8ci)HMDB
Propanoic acid, 2-methyl-, 2,4-hexadien-1-yl esterHMDB
Propanoic acid, 2-methyl-, 2,4-hexadienyl esterHMDB
Sorbyl isobutyrateHMDB
(2E,4E)-Hexa-2,4-dien-1-yl 2-methylpropanoic acidGenerator
Chemical FormulaC10H16O2
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
IUPAC Name(2E,4E)-hexa-2,4-dien-1-yl 2-methylpropanoate
Traditional Name(2E,4E)-hexa-2,4-dien-1-yl 2-methylpropanoate
CAS Registry Number16491-24-0
SMILES
C\C=C\C=C\COC(=O)C(C)C
InChI Identifier
InChI=1S/C10H16O2/c1-4-5-6-7-8-12-10(11)9(2)3/h4-7,9H,8H2,1-3H3/b5-4+,7-6+
InChI KeyCVYBRMSQMLJGOI-YTXTXJHMSA-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
Disposition

Biological location:

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP3.03ALOGPS
logP2.81ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.77 m³·mol⁻¹ChemAxon
Polarizability20.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0089-9000000000-8a5f4f5d7be9474d22b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-9700000000-bad23d1cf73d549d88d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-dcc63d0c7738abf31ea4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-922b9c1c9911f8a7e2d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-6900000000-4e04590ddb4a06af11b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9100000000-cf0e0dfd02e1fb441bb7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-c983f92945b34f509b8eSpectrum
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 IDFDB009561
KNApSAcK IDNot Available
Chemspider ID4769365
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5978897
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .