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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:19:57 UTC
Update Date2019-07-23 06:25:32 UTC
HMDB IDHMDB0038050
Secondary Accession Numbers
  • HMDB38050
Metabolite Identification
Common Namealpha-Terpinyl cinnamate
Descriptionalpha-Terpinyl cinnamate, also known as a-terpinyl cinnamic acid or fema 3051, belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. alpha-Terpinyl cinnamate is an extremely weak basic (essentially neutral) compound (based on its pKa). alpha-Terpinyl cinnamate is a sweet, balsam, and moscato tasting compound. Outside of the human body,.
Structure
Data?1563863132
Synonyms
ValueSource
a-Terpinyl cinnamateGenerator
a-Terpinyl cinnamic acidGenerator
alpha-Terpinyl cinnamic acidGenerator
Α-terpinyl cinnamateGenerator
Α-terpinyl cinnamic acidGenerator
(Z)-1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl cinnamateHMDB
Cinnamic acid, p-menth-1-en-8-yl esterHMDB
FEMA 3051HMDB
p-Menth-1-en-8-yl 3-phenylpropenoateHMDB
p-Menth-1-en-8-yl cinnamateHMDB
Terpinyl 3-phenylpropenoateHMDB
Terpinyl beta-phenylacrylateHMDB
Terpinyl cinnamateHMDB
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl (2E)-3-phenylprop-2-enoic acidGenerator
Chemical FormulaC19H24O2
Average Molecular Weight284.3927
Monoisotopic Molecular Weight284.177630012
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (2E)-3-phenylprop-2-enoate
Traditional Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (2E)-3-phenylprop-2-enoate
CAS Registry Number10024-56-3
SMILES
CC1=CCC(CC1)C(C)(C)OC(=O)\C=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C19H24O2/c1-15-9-12-17(13-10-15)19(2,3)21-18(20)14-11-16-7-5-4-6-8-16/h4-9,11,14,17H,10,12-13H2,1-3H3/b14-11+
InChI KeyCKYQZYGVFMSSKH-SDNWHVSQSA-N
Chemical Taxonomy
Description 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
  • Aromatic monoterpenoid
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Monoterpenoid
  • Styrene
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic 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 Solubility0.0026 g/LALOGPS
logP5.76ALOGPS
logP5.21ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity88.03 m³·mol⁻¹ChemAxon
Polarizability33.37 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fsi-8910000000-46248b0ecc4f647a424bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0980000000-3fb266f3a282a8efbf54Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0541-4910000000-803b9418bea7eeca70f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zgi-9500000000-21d6d905cde6e3577d91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0690000000-63a58c2cfecd0c3a986dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0920000000-17bc68654d56fc2e0aaeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-2900000000-89b59c71bcd53bdbd53aSpectrum
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
FooDB IDFDB017260
KNApSAcK IDNot Available
Chemspider ID4940529
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435837
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .