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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:33:16 UTC
Update Date2023-02-21 17:26:25 UTC
HMDB IDHMDB0038269
Secondary Accession Numbers
  • HMDB38269
Metabolite Identification
Common NameHexyl 2E-hexenoate
DescriptionHexyl 2E-hexenoate 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 Hexyl 2E-hexenoate.
Structure
Data?1677000385
Synonyms
ValueSource
Hexyl 2E-hexenoic acidGenerator
2-Hexenoic acid, hexyl esterHMDB
FEMA 3692HMDB
Hexyl (e)-2-hexenoateHMDB
Hexyl ester(e)-2-hexenoic acidHMDB
Hexyl trans-2-hexenoateHMDB
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Namehexyl (2E)-hex-2-enoate
Traditional Namehexyl (2E)-hex-2-enoate
CAS Registry Number33855-57-1
SMILES
CCCCCCOC(=O)\C=C\CCC
InChI Identifier
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h8,10H,3-7,9,11H2,1-2H3/b10-8+
InChI KeyNGQTTWDHJIMWOI-CSKARUKUSA-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
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate 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
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point246.00 to 247.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP5.036 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.75ALOGPS
logP4.4ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity60.01 m³·mol⁻¹ChemAxon
Polarizability24.53 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]+149.97831661259
DarkChem[M-H]-148.21931661259
DeepCCS[M+H]+151.25130932474
DeepCCS[M-H]-147.5230932474
DeepCCS[M-2H]-185.26430932474
DeepCCS[M+Na]+160.92830932474
AllCCS[M+H]+152.632859911
AllCCS[M+H-H2O]+149.132859911
AllCCS[M+NH4]+155.832859911
AllCCS[M+Na]+156.832859911
AllCCS[M-H]-152.632859911
AllCCS[M+Na-2H]-154.132859911
AllCCS[M+HCOO]-155.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hexyl 2E-hexenoateCCCCCCOC(=O)\C=C\CCC1733.3Standard polar33892256
Hexyl 2E-hexenoateCCCCCCOC(=O)\C=C\CCC1415.2Standard non polar33892256
Hexyl 2E-hexenoateCCCCCCOC(=O)\C=C\CCC1464.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl 2E-hexenoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-6337438b603ff3aa11ad2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl 2E-hexenoate 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 - Hexyl 2E-hexenoate 10V, Positive-QTOFsplash10-0002-5900000000-cc60d0c8764470521cba2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 20V, Positive-QTOFsplash10-000j-9100000000-a8761c361c6be8f3617c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 40V, Positive-QTOFsplash10-052o-9000000000-62b503893a60471d5e942017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 10V, Negative-QTOFsplash10-0002-5900000000-745fa1e6c0c9d884c9392017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 20V, Negative-QTOFsplash10-01ot-7900000000-d5fb139e06e40c99f13e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 40V, Negative-QTOFsplash10-00kb-9200000000-79bc1d003b3da1111da72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 10V, Negative-QTOFsplash10-0002-9800000000-0f0b655c8a43b1a5a74e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 20V, Negative-QTOFsplash10-0002-8900000000-a374415466a9b71011cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 40V, Negative-QTOFsplash10-014i-9000000000-97ee1f0bad6665a03e922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 10V, Positive-QTOFsplash10-052n-9100000000-bb64e1b8a5036afef77b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 20V, Positive-QTOFsplash10-066s-9000000000-d1d17d2b48328a76408e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2E-hexenoate 40V, Positive-QTOFsplash10-0ar3-9000000000-d5c9d7b115dbc05794f42021-09-25Wishart 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
  • 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 IDFDB017566
KNApSAcK IDNot Available
Chemspider ID4940550
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435861
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037441
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.