Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:11:38 UTC
Update date2015-07-20 23:14:40 UTC
Primary IDFDB015080
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCyclohexyl propionate
DescriptionFlavouring ingredient
CAS Number6222-35-1
Structure
Thumb
Synonyms
SynonymSource
Cyclohexyl propanoic acidGenerator
Cyclohexyl N-propionateHMDB
FEMA 2354HMDB
Propanoic acid, cyclohexyl esterHMDB
Propionic acid cyclohexyl esterHMDB
Propionic acid, cyclohexyl esterHMDB
Cyclohexyl propanoateHMDB
Cyclohexyl n-propionatebiospider
Cyclohexyl propionatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.69 g/LALOGPS
logP2.54ALOGPS
logP2.42ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.05 m³·mol⁻¹ChemAxon
Polarizability18.06 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H16O2
IUPAC namecyclohexyl propanoate
InChI IdentifierInChI=1S/C9H16O2/c1-2-9(10)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChI KeyMAMMVUWCKMOLSG-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)OC1CCCCC1
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
Classification
Description belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • 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 69.19%; H 10.32%; O 20.48%DFC
Melting PointNot Available
Boiling PointBp750 193°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.95DFC
Refractive Indexn20D 1.4430DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a7i-9000000000-a0cb1d00fd02b6052353View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-053r-9000000000-2c1911191ca885be5104View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-9000000000-a8d8d731353c3bd3ab4dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a7i-9000000000-20b7fe2b6db729446a95View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a7i-9000000000-a0cb1d00fd02b6052353View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-053r-9000000000-2c1911191ca885be5104View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-9000000000-a8d8d731353c3bd3ab4dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a7i-9000000000-20b7fe2b6db729446a95View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0560-9100000000-6ee03456a1321f7790ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-6900000000-d347e0c09b3a79876ba8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pc0-9300000000-1797571b25af03069314View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-7acfdd4ed8e4cf524c94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-6900000000-5a372eb20c9c47998ae6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-9200000000-8b5e8842cb4eba42b25dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9000000000-5fb842dde4da2e5c5984View in MoNA
ChemSpider ID55305
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61375
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36222
CRC / DFC (Dictionary of Food Compounds) IDCXZ69-U:JYB96-Q
EAFUS ID803
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1029061
SuperScent ID61375
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
banana
  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.
pineapple
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  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.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  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