Record Information
Version1.0
Creation date2010-04-08 22:13:12 UTC
Update date2015-07-20 23:40:09 UTC
Primary IDFDB017620
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Propenyl cyclohexanebutanoate
Description2-Propenyl cyclohexanebutanoate, also known as allyl 4-cyclohexylbutyrate or allyl hexahydrophenylbutyrate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Propenyl cyclohexanebutanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number7493-65-4
Structure
Thumb
Synonyms
SynonymSource
2-Propenyl cyclohexanebutanoic acidGenerator
2-Propen-1-yl cyclohexanebutyrateHMDB
Allyl 4-cyclohexylbutyrateHMDB
Allyl cyclohexanebutyrateHMDB
Allyl hexahydrophenylbutyrateHMDB
Cyclohexanebutanoic acid, 2-propen-1-yl esterHMDB
Cyclohexanebutanoic acid, 2-propenyl esterHMDB
Cyclohexanebutyric acid, allyl esterHMDB
2-Propenyl cyclohexanebutanoatedb_source
Cyclohexanebutanoic Acid, 2-propenyl Esterbiospider
FEMA 2024db_source
Predicted Properties
PropertyValueSource
Water Solubility0.0031 g/LALOGPS
logP4.61ALOGPS
logP3.85ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity61.55 m³·mol⁻¹ChemAxon
Polarizability25.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H22O2
IUPAC nameprop-2-en-1-yl 4-cyclohexylbutanoate
InChI IdentifierInChI=1S/C13H22O2/c1-2-11-15-13(14)10-6-9-12-7-4-3-5-8-12/h2,12H,1,3-11H2
InChI KeySIIAEMSHVLJRHI-UHFFFAOYSA-N
Isomeric SMILESC=CCOC(=O)CCCC1CCCCC1
Average Molecular Weight210.3126
Monoisotopic Molecular Weight210.161979948
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:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.24%; H 10.54%; O 15.21%DFC
Melting PointNot Available
Boiling PointBp1 104°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 Indexn20D 1.4608DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0036-8900000000-40039cf6be8857a25551JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-7980000000-3ee8647c96213febe505JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9300000000-56e530a65280870a5868JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-f1bc3c652a31156f5e9fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pb9-3970000000-80e3102fa65975b2a9a5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gb9-2900000000-4cc920e3a395c1bf367eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k9f-9500000000-4fd1efacd2c571191d8bJSpectraViewer
ChemSpider ID55334
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61405
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38291
CRC / DFC (Dictionary of Food Compounds) IDBPB96-V:KYK62-H
EAFUS ID99
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1002551
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
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference