Record Information
Version1.0
Creation date2010-04-08 22:12:45 UTC
Update date2015-07-20 23:34:22 UTC
Primary IDFDB016959
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Propenyl cyclohexanepentanoate
Description2-Propenyl cyclohexanepentanoate, also known as allyl 5-cyclohexylpentanoate or allyl cyclohexanevalerate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Propenyl cyclohexanepentanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number7493-68-7
Structure
Thumb
Synonyms
SynonymSource
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
2-Propenyl cyclohexanepentanoatedb_source
Cyclohexanepentanoic Acid, 2-propenyl Esterbiospider
Predicted 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 RuleYesChemAxon
Chemical FormulaC14H24O2
IUPAC nameprop-2-en-1-yl 5-cyclohexylpentanoate
InChI IdentifierInChI=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
Isomeric SMILESC=CCOC(=O)CCCCC1CCCCC1
Average Molecular Weight224.3392
Monoisotopic Molecular Weight224.177630012
Classification
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
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.95%; H 10.78%; O 14.26%DFC
Melting PointNot Available
Boiling PointBp1 119°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn22D 1.4605DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9800000000-f89c227271fbc841ae9eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-7790000000-14dda14931d84a9edbb3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9300000000-35f3cdd6fc57b5490a75JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-45fe2f7afec42a821ce5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xr-3980000000-5a351a11f26dde87c939JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-2910000000-c1780574f24c25353df7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05n3-9400000000-67335eae8828f7c6d106JSpectraViewer
ChemSpider ID55336
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61407
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37814
CRC / DFC (Dictionary of Food Compounds) IDBHY64-R:KVO95-S
EAFUS ID102
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1002771
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peach
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apricot
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference