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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:57:56 UTC
Update Date2019-07-23 06:24:36 UTC
HMDB IDHMDB0037706
Secondary Accession Numbers
  • HMDB37706
Metabolite Identification
Common NameCyclohexyl cinnamate
DescriptionCyclohexyl cinnamate is a flavouring ingredient.
Structure
Data?1563863076
Synonyms
ValueSource
2-Butenoic acid,3-phenyl, cyclohexyl esterHMDB
2-Propenoic acid, 3-phenyl-, cyclohexyl esterHMDB
Cinnamic acid, cyclohexyl esterHMDB
Cyclohexyl (2E)-3-phenyl-2-propenoateHMDB
FEMA 2352HMDB
Chemical FormulaC15H18O2
Average Molecular Weight230.3022
Monoisotopic Molecular Weight230.13067982
IUPAC Namecyclohexyl (2Z)-3-phenylprop-2-enoate
Traditional Namecyclohexyl (2Z)-3-phenylprop-2-enoate
CAS Registry Number7779-17-1
SMILES
O=C(OC1CCCCC1)\C=C/C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H18O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2/b12-11-
InChI KeyGCFAUZGWPDYAJN-QXMHVHEDSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassCinnamic acid esters
Direct ParentCinnamic acid esters
Alternative Parents
Substituents
  • Cinnamic acid ester
  • Phenylpropene
  • Styrene
  • Fatty acid ester
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point28 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0028 g/LALOGPS
logP4.31ALOGPS
logP4.31ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.84 m³·mol⁻¹ChemAxon
Polarizability26.35 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ue9-9700000000-cba26768ab7dbddab441JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3690000000-4e5961c03f1fd3bcbe88JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-6910000000-094cb305861db098d7ceJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-b81df763f69c79bd7732JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-4290000000-58c9193fa5cdddc866e7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-9430000000-a24aeca0dc64f3885f42JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9300000000-df2d64df4cc1f348b319JSpectraViewer | 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 IDFDB016834
KNApSAcK IDNot Available
Chemspider ID30777199
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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.. .