Record Information
Version1.0
Creation date2010-04-08 22:05:49 UTC
Update date2015-07-20 21:55:37 UTC
Primary IDFDB003480
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl 3-cyclohexylpropionate
DescriptionFlavouring ingredient
CAS Number10094-36-7
Structure
Thumb
Synonyms
SynonymSource
Ethyl 3-cyclohexylpropionic acidGenerator
Cyclohexanepropanoic acid, ethyl esterHMDB
Cyclohexanepropanoic acid, ethyl ester (9ci)HMDB
Cyclohexanepropionic acid, ethyl esterHMDB
Cyclohexanepropionic acid, ethyl ester (8ci)HMDB
Ethyl 3-cyclohexylpropanoateHMDB
Ethyl cyclohexanepropanoateHMDB
Ethyl cyclohexanepropionateHMDB
Ethyl cyclohexylpropionateHMDB
Ethyl hexahydrophenylpropionateHMDB
FEMA 2431HMDB
Cyclohexanepropanoic acid, ethyl ester (9CI)biospider
Cyclohexanepropionic acid, ethyl ester (8CI)biospider
Ethyl 3-cyclohexylpropionatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP3.58ALOGPS
logP3.03ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.54 m³·mol⁻¹ChemAxon
Polarizability22.32 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H20O2
IUPAC nameethyl 3-cyclohexylpropanoate
InChI IdentifierInChI=1S/C11H20O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h10H,2-9H2,1H3
InChI KeyNRVPMFHPHGBQLP-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)CCC1CCCCC1
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.70%; H 10.94%; O 17.36%DFC
Melting PointNot Available
Boiling PointBp 231°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd170 0.94DFC
Refractive Indexn17D 1.4520DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider ID55387
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61466
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31406
CRC / DFC (Dictionary of Food Compounds) IDCZC59-U:CZC61-P
EAFUS ID1165
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1022501
SuperScent ID61466
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
pear
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powerful
  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.
sweet
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference