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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:33:28 UTC
Update Date2023-02-21 17:26:26 UTC
HMDB IDHMDB0038273
Secondary Accession Numbers
  • HMDB38273
Metabolite Identification
Common Name2-Hexenyl valerate
Description2-Hexenyl valerate 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 valerate.
Structure
Data?1677000386
Synonyms
ValueSource
2-Hexenyl valeric acidGenerator
(2E)-2-Hexenyl pentanoateHMDB
(e)-2-Hexenyl pentanoateHMDB
(e)-2-Hexenyl valerateHMDB
(e)-Hex-2-enyl valerateHMDB
(Z)-2-Hexenyl pentanoateHMDB
2-Hexenyl ester(e)-pentanoic acidHMDB
FEMA 3935HMDB
Pentanoic acid, (2E)-2-hexen-1-yl esterHMDB
Pentanoic acid, (2E)-2-hexenyl esterHMDB
Propyl S-2-(dimethylamino)ethyl propylphosphonofluoridateHMDB
S-[2-(dimethylamino)Ethyl] O-propyl propylphosphonothioateHMDB
trans-2-Hexenyl pentanoateHMDB
trans-2-Hexenyl valerateHMDB
Chemical FormulaC11H20O2
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
IUPAC Name(2E)-hex-2-en-1-yl pentanoate
Traditional Name(2E)-hex-2-en-1-yl pentanoate
CAS Registry Number56922-74-8
SMILES
CCCCC(=O)OC\C=C\CCC
InChI Identifier
InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+
InChI KeyWDXAMNXWZLXISB-BQYQJAHWSA-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
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point70.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility16.97 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.170The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.071 g/LALOGPS
logP3.86ALOGPS
logP3.52ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity55.28 m³·mol⁻¹ChemAxon
Polarizability22.95 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]+145.92231661259
DarkChem[M-H]-143.41231661259
DeepCCS[M+H]+142.85330932474
DeepCCS[M-H]-139.02530932474
DeepCCS[M-2H]-176.52930932474
DeepCCS[M+Na]+152.09130932474
AllCCS[M+H]+148.232859911
AllCCS[M+H-H2O]+144.532859911
AllCCS[M+NH4]+151.632859911
AllCCS[M+Na]+152.532859911
AllCCS[M-H]-148.632859911
AllCCS[M+Na-2H]-150.332859911
AllCCS[M+HCOO]-152.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hexenyl valerateCCCCC(=O)OC\C=C\CCC1568.6Standard polar33892256
2-Hexenyl valerateCCCCC(=O)OC\C=C\CCC1251.2Standard non polar33892256
2-Hexenyl valerateCCCCC(=O)OC\C=C\CCC1330.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Hexenyl valerate EI-B (Non-derivatized)splash10-052r-9000000000-171a784619598ba93d512017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexenyl valerate EI-B (Non-derivatized)splash10-052r-9000000000-171a784619598ba93d512018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexenyl valerate GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-9100000000-1ac76d0f1f8aa86ad3cd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexenyl valerate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexenyl valerate 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 valerate 10V, Positive-QTOFsplash10-000i-9800000000-b2896844f3cec5548db92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl valerate 20V, Positive-QTOFsplash10-001i-9000000000-3d81c3fa607ccea5dd6d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl valerate 40V, Positive-QTOFsplash10-000f-9000000000-a66597584c1e5273e1a52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl valerate 10V, Negative-QTOFsplash10-001i-7900000000-66662b9904d749f52ce92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl valerate 20V, Negative-QTOFsplash10-0f89-9600000000-57d2dfc4b106758104642017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl valerate 40V, Negative-QTOFsplash10-053u-9000000000-a4bd09419ab29bf18c512017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl valerate 10V, Positive-QTOFsplash10-001i-9100000000-6f0d23b0bb3e8f4928782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl valerate 20V, Positive-QTOFsplash10-053r-9000000000-8b8aee363d5e7f10a1242021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl valerate 40V, Positive-QTOFsplash10-0a4i-9000000000-cba152dc24a488bae1762021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl valerate 10V, Negative-QTOFsplash10-000t-9400000000-cf8d00250dbd23d61e8a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl valerate 20V, Negative-QTOFsplash10-001j-9200000000-201c3d725700a8a4865e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl valerate 40V, Negative-QTOFsplash10-001i-9000000000-d73a861700a8453ce5db2021-09-24Wishart 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
  • 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 IDFDB017571
KNApSAcK IDNot Available
Chemspider ID4509760
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352974
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026891
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.