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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:10 UTC
Update Date2022-03-07 02:53:19 UTC
HMDB IDHMDB0032320
Secondary Accession Numbers
  • HMDB32320
Metabolite Identification
Common Name3-Hexenyl 2-methylbutyrate
Description3-Hexenyl 2-methylbutyrate 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 3-Hexenyl 2-methylbutyrate.
Structure
Data?1563862248
Synonyms
ValueSource
3-Hexenyl 2-methylbutyric acidGenerator
3-Hexenyl 2-methylbutanoateHMDB
Butanoic acid, 2-methyl-, 3-hexen-1-yl esterHMDB
Butanoic acid, 2-methyl-, 3-hexenyl esterHMDB
Butyric acid, 2-methyl-, 3-hexenyl esterHMDB
Hex-3-enyl 2-methylbutanoateHMDB
Hex-3-enyl 2-methylbutyrateHMDB
Chemical FormulaC11H20O2
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
IUPAC Namehex-3-en-1-yl 2-methylbutanoate
Traditional Namehex-3-en-1-yl 2-methylbutanoate
CAS Registry Number10094-41-4
SMILES
CCC=CCCOC(=O)C(C)CC
InChI Identifier
InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3
InChI KeyJKKGTSUICJWEKB-UHFFFAOYSA-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
Not AvailableNot 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 Solubility0.14 g/LALOGPS
logP3.71ALOGPS
logP3.46ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity55.41 m³·mol⁻¹ChemAxon
Polarizability22.28 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]+145.43331661259
DarkChem[M-H]-143.09331661259
DeepCCS[M+H]+148.85330932474
DeepCCS[M-H]-145.88130932474
DeepCCS[M-2H]-182.60630932474
DeepCCS[M+Na]+158.18130932474
AllCCS[M+H]+147.332859911
AllCCS[M+H-H2O]+143.632859911
AllCCS[M+NH4]+150.732859911
AllCCS[M+Na]+151.732859911
AllCCS[M-H]-148.232859911
AllCCS[M+Na-2H]-149.932859911
AllCCS[M+HCOO]-151.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Hexenyl 2-methylbutyrateCCC=CCCOC(=O)C(C)CC1504.4Standard polar33892256
3-Hexenyl 2-methylbutyrateCCC=CCCOC(=O)C(C)CC1212.0Standard non polar33892256
3-Hexenyl 2-methylbutyrateCCC=CCCOC(=O)C(C)CC1257.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexenyl 2-methylbutyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00li-9100000000-f6a4f3cec658bee516812017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexenyl 2-methylbutyrate 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 - 3-Hexenyl 2-methylbutyrate 10V, Positive-QTOFsplash10-000i-6900000000-5c7bd8b8fcd927d5c4822016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenyl 2-methylbutyrate 20V, Positive-QTOFsplash10-001r-9200000000-0b5b72e52abcf56b83912016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenyl 2-methylbutyrate 40V, Positive-QTOFsplash10-0ap3-9000000000-64d75a756897668f922b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenyl 2-methylbutyrate 10V, Negative-QTOFsplash10-001i-3900000000-49117e71958ff2563cef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenyl 2-methylbutyrate 20V, Negative-QTOFsplash10-0ue9-8900000000-ccd984fb87c5c761a0532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenyl 2-methylbutyrate 40V, Negative-QTOFsplash10-0pb9-9100000000-d063f4ce331901f2d6292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenyl 2-methylbutyrate 10V, Positive-QTOFsplash10-0ka9-9200000000-560fb338cca095b18e122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenyl 2-methylbutyrate 20V, Positive-QTOFsplash10-052r-9000000000-df3a970fa795762754992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenyl 2-methylbutyrate 40V, Positive-QTOFsplash10-0a4r-9000000000-60abc7b261d811ede8e12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenyl 2-methylbutyrate 10V, Negative-QTOFsplash10-001i-1900000000-0e37b37f48a45b4b1f6b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenyl 2-methylbutyrate 20V, Negative-QTOFsplash10-0udi-2900000000-9e61e6f84cdfe1b0d6602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexenyl 2-methylbutyrate 40V, Negative-QTOFsplash10-0zfr-9100000000-f4d20554b7510e1ec45e2021-09-22Wishart 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 IDFDB009570
KNApSAcK IDNot Available
Chemspider ID55388
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6165108
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. 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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.