Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:52 UTC
Update Date2023-02-21 17:21:11 UTC
HMDB IDHMDB0031691
Secondary Accession Numbers
  • HMDB31691
Metabolite Identification
Common Namecis-3-Hexenyl pentanoate
Descriptioncis-3-Hexenyl pentanoate 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 cis-3-Hexenyl pentanoate.
Structure
Data?1677000071
Synonyms
ValueSource
cis-3-Hexenyl pentanoic acidGenerator
(3Z)-3-Hexenyl pentanoateHMDB
(e)-3-Hexen-1-ol, pentanoateHMDB
(e)-Hex-3-enyl valerateHMDB
(Z)-3-Hexen-1-ol, pentanoateHMDB
(Z)-3-Hexenyl pentanoateHMDB
(Z)-3-Hexenyl valerateHMDB
(Z)-Hex-3-enyl valerateHMDB
2,2-Dimethylpropyl ethylphosphonofluoridateHMDB
3-Hexenyl ester(Z)-pentanoic acidHMDB
3-Hexenyl ester(Z)-valeric acidHMDB
cis-3-Hexenyl N-valerateHMDB
cis-3-Hexenyl valerateHMDB
FEMA 3936HMDB
Neopentyl ethylphosphonofluoridoateHMDB
Pentanoic acid, (3Z)-3-hexen-1-yl esterHMDB
Pentanoic acid, (3Z)-3-hexenyl esterHMDB
Z-3-Hexenyl valerateHMDB
Chemical FormulaC11H20O2
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
IUPAC Name(3Z)-hex-3-en-1-yl pentanoate
Traditional Name(3Z)-hex-3-en-1-yl pentanoate
CAS Registry Number35852-46-1
SMILES
CCCCC(=O)OCC\C=C/CC
InChI Identifier
InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5-
InChI KeyXPFTVTFOOTVHIA-ALCCZGGFSA-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 Point108.00 to 109.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility16.97 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.928 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.083 g/LALOGPS
logP3.79ALOGPS
logP3.36ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity55.43 m³·mol⁻¹ChemAxon
Polarizability22.66 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]+144.24931661259
DarkChem[M-H]-144.77331661259
DeepCCS[M+H]+144.45530932474
DeepCCS[M-H]-141.0230932474
DeepCCS[M-2H]-178.16830932474
DeepCCS[M+Na]+153.62530932474
AllCCS[M+H]+148.132859911
AllCCS[M+H-H2O]+144.432859911
AllCCS[M+NH4]+151.532859911
AllCCS[M+Na]+152.432859911
AllCCS[M-H]-148.632859911
AllCCS[M+Na-2H]-150.232859911
AllCCS[M+HCOO]-152.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-3-Hexenyl pentanoateCCCCC(=O)OCC\C=C/CC1579.4Standard polar33892256
cis-3-Hexenyl pentanoateCCCCC(=O)OCC\C=C/CC1255.2Standard non polar33892256
cis-3-Hexenyl pentanoateCCCCC(=O)OCC\C=C/CC1311.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - cis-3-Hexenyl pentanoate EI-B (Non-derivatized)splash10-05o9-9000000000-3e1a4f898f761efb7fa62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - cis-3-Hexenyl pentanoate EI-B (Non-derivatized)splash10-05o9-9000000000-3e1a4f898f761efb7fa62018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-3-Hexenyl pentanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-067r-9100000000-9bd7ac1dea826722b26d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-3-Hexenyl pentanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-3-Hexenyl pentanoate 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 - cis-3-Hexenyl pentanoate 10V, Positive-QTOFsplash10-000i-6900000000-0ecf7c3d4fc231ff2c232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl pentanoate 20V, Positive-QTOFsplash10-001r-9200000000-8a91170520999c0c747c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl pentanoate 40V, Positive-QTOFsplash10-000x-9000000000-7797b1f40e5a5996e66b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl pentanoate 10V, Negative-QTOFsplash10-001i-7900000000-3314b5fde87697648df32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl pentanoate 20V, Negative-QTOFsplash10-0f89-9600000000-a9afa5a6ba332b473ba02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl pentanoate 40V, Negative-QTOFsplash10-053u-9100000000-53a59491d385c25361932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl pentanoate 10V, Negative-QTOFsplash10-001j-9600000000-49947a2bc357741440cf2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl pentanoate 20V, Negative-QTOFsplash10-001j-9200000000-d7f7ff05bf417511dd702021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl pentanoate 40V, Negative-QTOFsplash10-001i-9000000000-cea4d2e538f7dc589f372021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl pentanoate 10V, Positive-QTOFsplash10-001i-9100000000-c0e236488d69836bf2d02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl pentanoate 20V, Positive-QTOFsplash10-053r-9000000000-5c628d1fa5d320d7097e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl pentanoate 40V, Positive-QTOFsplash10-0a4i-9000000000-f591de1b9920ea72159f2021-09-25Wishart 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 IDFDB008354
KNApSAcK IDNot Available
Chemspider ID4519170
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5367682
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026901
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.