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
Cyclohexanepropanoic acid, ethyl esterbiospider
Cyclohexanepropanoic acid, ethyl ester (9CI)biospider
Cyclohexanepropionic acid, ethyl esterbiospider
Cyclohexanepropionic acid, ethyl ester (8CI)biospider
Ethyl 3-cyclohexylpropanoatebiospider
Ethyl 3-cyclohexylpropionatebiospider
Ethyl cyclohexanepropanoatebiospider
Ethyl cyclohexanepropionatebiospider
Ethyl cyclohexylpropionatebiospider
Ethyl hexahydrophenylpropionatebiospider
FEMA 2431db_source
Predicted PropertiesNot Available
Chemical FormulaC11H20O2
IUPAC name
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
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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 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
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01si-9700000000-a463fb5bffd5aa889c0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2900000000-a1455da8db008083ce9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-9800000000-8ea118ebdf38a87d8e4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-4e6237320c9789ee057dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-1900000000-25c752e4e932781e7b49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001a-4900000000-4c27058f63d5ea860b20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052p-9300000000-0e89d656bcd44703ebe6View in MoNA
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
Food Biomarker OntologyNot Available
VMH 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