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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:04:23 UTC
Update Date2022-03-07 02:55:31 UTC
HMDB IDHMDB0037814
Secondary Accession Numbers
  • HMDB37814
Metabolite Identification
Common Name2-Propenyl cyclohexanepentanoate
Description2-Propenyl cyclohexanepentanoate 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-Propenyl cyclohexanepentanoate.
Structure
Data?1563863092
Synonyms
ValueSource
2-Propenyl cyclohexanepentanoic acidGenerator
2-Propen-1-yl cyclohexanepentanoateHMDB
2-Propen-1-yl cyclohexanevalerateHMDB
Allyl 5-cyclohexylpentanoateHMDB
Allyl cyclohexanepentanoateHMDB
Allyl cyclohexanevalerateHMDB
Allyl cyclohexylvalerateHMDB
Allyl hexahydrophenylvalerateHMDB
Cyclohexanepentanoic acid, 2-propenyl esterHMDB
Cyclohexanevaleric acid, allyl esterHMDB
FEMA 2027HMDB
Chemical FormulaC14H24O2
Average Molecular Weight224.3392
Monoisotopic Molecular Weight224.177630012
IUPAC Nameprop-2-en-1-yl 5-cyclohexylpentanoate
Traditional Nameprop-2-en-1-yl 5-cyclohexylpentanoate
CAS Registry Number7493-68-7
SMILES
C=CCOC(=O)CCCCC1CCCCC1
InChI Identifier
InChI=1S/C14H24O2/c1-2-12-16-14(15)11-7-6-10-13-8-4-3-5-9-13/h2,13H,1,3-12H2
InChI KeyNDXGAVFJHHVIQN-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 homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point119.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility0.72 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.100 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
logP5.04ALOGPS
logP4.29ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity66.16 m³·mol⁻¹ChemAxon
Polarizability27.55 ųChemAxon
Number of Rings1ChemAxon
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]+154.86831661259
DarkChem[M-H]-153.07831661259
DeepCCS[M+H]+155.81930932474
DeepCCS[M-H]-153.15330932474
DeepCCS[M-2H]-188.61330932474
DeepCCS[M+Na]+163.69930932474
AllCCS[M+H]+156.132859911
AllCCS[M+H-H2O]+152.632859911
AllCCS[M+NH4]+159.432859911
AllCCS[M+Na]+160.432859911
AllCCS[M-H]-160.532859911
AllCCS[M+Na-2H]-161.332859911
AllCCS[M+HCOO]-162.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Propenyl cyclohexanepentanoateC=CCOC(=O)CCCCC1CCCCC11993.6Standard polar33892256
2-Propenyl cyclohexanepentanoateC=CCOC(=O)CCCCC1CCCCC11607.4Standard non polar33892256
2-Propenyl cyclohexanepentanoateC=CCOC(=O)CCCCC1CCCCC11671.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl cyclohexanepentanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9800000000-f89c227271fbc841ae9e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl cyclohexanepentanoate 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-Propenyl cyclohexanepentanoate 10V, Positive-QTOFsplash10-004l-7790000000-14dda14931d84a9edbb32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 20V, Positive-QTOFsplash10-0006-9300000000-35f3cdd6fc57b5490a752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 40V, Positive-QTOFsplash10-0006-9200000000-45fe2f7afec42a821ce52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 10V, Negative-QTOFsplash10-00xr-3980000000-5a351a11f26dde87c9392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 20V, Negative-QTOFsplash10-00lr-2910000000-c1780574f24c25353df72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 40V, Negative-QTOFsplash10-05n3-9400000000-67335eae8828f7c6d1062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 10V, Negative-QTOFsplash10-00e9-0590000000-c8c29e3c52646b864d8d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 20V, Negative-QTOFsplash10-00xr-4960000000-0c3c67d89d99c66bde692021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 40V, Negative-QTOFsplash10-0a4l-9400000000-92782f6ac867a3f5ce502021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 10V, Positive-QTOFsplash10-004i-5950000000-0ec466dd49cd3a6806f02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 20V, Positive-QTOFsplash10-0536-9100000000-100725fb15523ba1197f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanepentanoate 40V, Positive-QTOFsplash10-0535-9200000000-39f2aabb52cb5398543f2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB016959
KNApSAcK IDNot Available
Chemspider ID55336
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61407
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002771
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.