Canmetcon
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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:16:43 UTC
Update Date2019-01-11 19:51:31 UTC
HMDB IDHMDB0036222
Secondary Accession Numbers
  • HMDB36222
Metabolite Identification
Common NameCyclohexyl propionate
DescriptionCyclohexyl propionate is a flavouring ingredien
Structure
Data?1547236291
Synonyms
ValueSource
Cyclohexyl N-propionateHMDB
Cyclohexyl propanoateHMDB
FEMA 2354HMDB
Propanoic acid, cyclohexyl esterHMDB
Propionic acid cyclohexyl esterHMDB
Propionic acid, cyclohexyl esterHMDB
Chemical FormulaC9H16O2
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
IUPAC Namecyclohexyl propanoate
Traditional Namecyclohexane propionic acid
CAS Registry Number6222-35-1
SMILES
CCC(=O)OC1CCCCC1
InChI Identifier
InChI=1S/C9H16O2/c1-2-9(10)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChI KeyMAMMVUWCKMOLSG-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.7 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
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
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015080
KNApSAcK IDNot Available
Chemspider ID55305
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61375
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .