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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:33:31 UTC
Update Date2022-03-07 02:55:42 UTC
HMDB IDHMDB0038274
Secondary Accession Numbers
  • HMDB38274
Metabolite Identification
Common Name2-Hexenyl isovalerate
Description2-Hexenyl isovalerate, also known as fema 3930, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Hexenyl isovalerate.
Structure
Data?1563863170
Synonyms
ValueSource
(2E)-Hex-2-en-1-yl 3-methylbutanoateChEBI
(2E)-Hex-2-en-1-yl 3-methylbutyrateChEBI
(2E)-Hex-2-en-1-yl isovalerateChEBI
(2E)-Hex-2-enyl 3-methylbutyrateChEBI
(2E)-Hex-2-enyl isovalerateChEBI
(e)-2-Hexenyl 3-methylbutyrateChEBI
(e)-2-Hexenyl isovalerateChEBI
(e)-Hex-2-en-1-yl 3-methylbutanoateChEBI
(e)-Hex-2-en-1-yl 3-methylbutyrateChEBI
(e)-Hex-2-en-1-yl isovalerateChEBI
(e)-Hex-2-enyl 3-methylbutyrateChEBI
(e)-Hex-2-enyl isovalerateChEBI
FEMA 3930ChEBI
Isovaleric acid trans-2-hexen-1-yl esterChEBI
trans-2-Hexenyl isovalerateChEBI
trans-Hex-2-en-1-yl 3-methylbutyrateChEBI
trans-Hex-2-en-1-yl isovalerateChEBI
trans-Hex-2-enyl 3-methylbutyrateChEBI
trans-Hex-2-enyl isovalerateChEBI
(2E)-Hex-2-en-1-yl 3-methylbutanoic acidGenerator
(2E)-Hex-2-en-1-yl 3-methylbutyric acidGenerator
(2E)-Hex-2-en-1-yl isovaleric acidGenerator
(2E)-Hex-2-enyl 3-methylbutyric acidGenerator
(2E)-Hex-2-enyl isovaleric acidGenerator
(e)-2-Hexenyl 3-methylbutyric acidGenerator
(e)-2-Hexenyl isovaleric acidGenerator
(e)-Hex-2-en-1-yl 3-methylbutanoic acidGenerator
(e)-Hex-2-en-1-yl 3-methylbutyric acidGenerator
(e)-Hex-2-en-1-yl isovaleric acidGenerator
(e)-Hex-2-enyl 3-methylbutyric acidGenerator
(e)-Hex-2-enyl isovaleric acidGenerator
Isovalerate trans-2-hexen-1-yl esterGenerator
trans-2-Hexenyl isovaleric acidGenerator
trans-Hex-2-en-1-yl 3-methylbutyric acidGenerator
trans-Hex-2-en-1-yl isovaleric acidGenerator
trans-Hex-2-enyl 3-methylbutyric acidGenerator
trans-Hex-2-enyl isovaleric acidGenerator
2-Hexenyl isovaleric acidGenerator
(2E)-2-Hexenyl 3-methylbutanoateHMDB
3-Methyl-2-hexenyl ester(e)-butanoic acidHMDB
Butanoic acid, 3-methyl-, (2E)-2-hexen-1-yl esterHMDB
Butanoic acid, 3-methyl-, (2E)-2-hexenyl esterHMDB
Chemical FormulaC11H20O2
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
IUPAC Name(2E)-hex-2-en-1-yl 3-methylbutanoate
Traditional Name(2E)-hex-2-en-1-yl 3-methylbutanoate
CAS Registry Number68698-59-9
SMILES
CCC\C=C\COC(=O)CC(C)C
InChI Identifier
InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+
InChI KeySAVRWHQEMHIAEB-VOTSOKGWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point105.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility19.61 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.990 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP3.77ALOGPS
logP3.36ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity55.23 m³·mol⁻¹ChemAxon
Polarizability22.49 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]+146.50631661259
DarkChem[M-H]-143.34131661259
DeepCCS[M+H]+149.56230932474
DeepCCS[M-H]-146.7830932474
DeepCCS[M-2H]-183.03930932474
DeepCCS[M+Na]+158.57730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hexenyl isovalerateCCC\C=C\COC(=O)CC(C)C1486.1Standard polar33892256
2-Hexenyl isovalerateCCC\C=C\COC(=O)CC(C)C1218.0Standard non polar33892256
2-Hexenyl isovalerateCCC\C=C\COC(=O)CC(C)C1276.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Hexenyl isovalerate EI-B (Non-derivatized)splash10-0a4r-9000000000-c29f2a3ae9937e010b9a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexenyl isovalerate EI-B (Non-derivatized)splash10-0a4r-9000000000-c29f2a3ae9937e010b9a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexenyl isovalerate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9100000000-9f64947eb6b02554d3392017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexenyl isovalerate 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-Hexenyl isovalerate 10V, Positive-QTOFsplash10-000i-9700000000-73e5f5106920af64f7d42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 20V, Positive-QTOFsplash10-001i-9000000000-df2bc60039873638d80b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 40V, Positive-QTOFsplash10-052f-9000000000-d08873f40209446fb5372017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 10V, Negative-QTOFsplash10-001i-8900000000-c3fec4f462fff58217482017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 20V, Negative-QTOFsplash10-0f89-9600000000-7d5937425e611e8d6ce32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 40V, Negative-QTOFsplash10-053r-9100000000-507b68d1e55654c2c3612017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 10V, Negative-QTOFsplash10-000t-9600000000-6b164eb5b8eadc25b2a42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 20V, Negative-QTOFsplash10-0ue9-7900000000-53a01a5a6eac2cd61f8c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 40V, Negative-QTOFsplash10-00kf-9000000000-f58f3d0853080dbe08922021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 10V, Positive-QTOFsplash10-0543-9000000000-1e1d33f74d2276785f7a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 20V, Positive-QTOFsplash10-0a4u-9000000000-0dc74ed5847dcec2149f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl isovalerate 40V, Positive-QTOFsplash10-052f-9000000000-d900a31f22b7223d9dfe2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB017572
KNApSAcK IDNot Available
Chemspider ID4509340
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352460
PDB IDNot Available
ChEBI ID172052
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026911
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.