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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 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). Based on a literature review very few articles have been published on 2,4-Hexadienyl isobutyrate.
Structure
Data?1677000113
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 acidHMDB
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
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.49331661259
DarkChem[M-H]-138.73331661259
DeepCCS[M+H]+142.07330932474
DeepCCS[M-H]-139.63830932474
DeepCCS[M-2H]-175.19730932474
DeepCCS[M+Na]+150.15730932474
AllCCS[M+H]+139.532859911
AllCCS[M+H-H2O]+135.632859911
AllCCS[M+NH4]+143.232859911
AllCCS[M+Na]+144.232859911
AllCCS[M-H]-140.632859911
AllCCS[M+Na-2H]-142.332859911
AllCCS[M+HCOO]-144.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-Hexadienyl isobutyrateC\C=C\C=C\COC(=O)C(C)C1682.5Standard polar33892256
2,4-Hexadienyl isobutyrateC\C=C\C=C\COC(=O)C(C)C1205.9Standard non polar33892256
2,4-Hexadienyl isobutyrateC\C=C\C=C\COC(=O)C(C)C1245.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Hexadienyl isobutyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0089-9000000000-8a5f4f5d7be9474d22b02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Hexadienyl isobutyrate 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 - 2,4-Hexadienyl isobutyrate 10V, Positive-QTOFsplash10-0159-9700000000-bad23d1cf73d549d88d42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl isobutyrate 20V, Positive-QTOFsplash10-001i-9000000000-dcc63d0c7738abf31ea42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl isobutyrate 40V, Positive-QTOFsplash10-0596-9000000000-922b9c1c9911f8a7e2d22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl isobutyrate 10V, Negative-QTOFsplash10-014i-6900000000-4e04590ddb4a06af11b52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl isobutyrate 20V, Negative-QTOFsplash10-000i-9100000000-cf0e0dfd02e1fb441bb72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl isobutyrate 40V, Negative-QTOFsplash10-000i-9000000000-c983f92945b34f509b8e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl isobutyrate 10V, Positive-QTOFsplash10-001i-9000000000-d5fd591eb0ce042ce2192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl isobutyrate 20V, Positive-QTOFsplash10-00gu-9000000000-7a665c1c2816d0655a172021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl isobutyrate 40V, Positive-QTOFsplash10-00nf-9000000000-b3e021ae8d252a0338a72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl isobutyrate 10V, Negative-QTOFsplash10-00kk-9300000000-0abf03c6cc289c3be3452021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl isobutyrate 20V, Negative-QTOFsplash10-002r-9000000000-6401f1090a2d7c88bf002021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl isobutyrate 40V, Negative-QTOFsplash10-000i-9000000000-420c9a3f2a3ca08b65032021-09-24Wishart 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 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
MarkerDB IDNot Available
Good Scents 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.. .