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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:57:53 UTC
Update Date2019-07-23 06:24:36 UTC
HMDB IDHMDB0037705
Secondary Accession Numbers
  • HMDB37705
Metabolite Identification
Common NameHeptyl cinnamate
DescriptionHeptyl cinnamate, also known as fema 2551, belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Heptyl cinnamate is an extremely weak basic (essentially neutral) compound (based on its pKa). Heptyl cinnamate is a fleafy, green, and hyacinth tasting compound. Heptyl cinnamate is a flavouring ingredient.
Structure
Data?1563863076
Synonyms
ValueSource
Heptyl cinnamic acidGenerator
2-Propenoic acid, 3-phenyl-, heptyl esterHMDB
Cinnamic acid, heptyl esterHMDB
FEMA 2551HMDB
Heptyl 3-phenylpropenoateHMDB
Heptyl beta-phenylacrylateHMDB
Heptyl (2Z)-3-phenylprop-2-enoic acidGenerator
Chemical FormulaC16H22O2
Average Molecular Weight246.3447
Monoisotopic Molecular Weight246.161979948
IUPAC Nameheptyl (2Z)-3-phenylprop-2-enoate
Traditional Nameheptyl (2Z)-3-phenylprop-2-enoate
CAS Registry Number10032-08-3
SMILES
CCCCCCCOC(=O)\C=C/C1=CC=CC=C1
InChI Identifier
InChI=1S/C16H22O2/c1-2-3-4-5-9-14-18-16(17)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3/b13-12-
InChI KeyDCXNRXBLAGAHIL-SEYXRHQNSA-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
  • Styrene
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Benzenoid
  • Fatty acyl
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen 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
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00057 g/LALOGPS
logP5.33ALOGPS
logP5.17ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity75.51 m³·mol⁻¹ChemAxon
Polarizability30.27 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-001i-8900000000-3217503bbed1e5081369Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3490000000-22d07dd1b7ca59f3a57dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-9610000000-f24247d9fb4554566a51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-f02a46701f2b5ba7cb5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-1980000000-0b8fd470241dd74cfd78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-0910000000-a0357c4bb49a93c57ccfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fba-2900000000-5da9ea169431a809896aSpectrum
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 IDFDB016833
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound97044989
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.. .