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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:59:06 UTC
Update Date2019-07-23 06:34:09 UTC
HMDB IDHMDB0041316
Secondary Accession Numbers
  • HMDB41316
Metabolite Identification
Common NameCinnamyl butyrate
DescriptionCinnamyl butyrate belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Cinnamyl butyrate is an extremely weak basic (essentially neutral) compound (based on its pKa). Cinnamyl butyrate is a balsamic, cinnamyl, and cognac tasting compound. Outside of the human body, Cinnamyl butyrate has been detected, but not quantified in, pomes. This could make cinnamyl butyrate a potential biomarker for the consumption of these foods.
Structure
Data?1563863649
Synonyms
ValueSource
Cinnamyl butyric acidGenerator
(2E)-3-Phenyl-2-propenyl butyrateHMDB
3-Phenyl-2-propen-1-yl butanoateHMDB
3-Phenyl-2-propen-1-yl butyrateHMDB
3-Phenyl-2-propenyl butanoateHMDB
3-Phenylallyl butyrateHMDB
Butanoic acid, 3-phenyl-2-propen-1-yl esterHMDB
Butanoic acid, 3-phenyl-2-propenyl esterHMDB
Butynoic acid, 3-phenyl-2-propenyl esterHMDB
Butyric acid, cinnamyl esterHMDB
Cinnamyl butanoateHMDB
Cinnamyl N-butyrateHMDB
Phenylpropenyl N-butyrateHMDB
(2Z)-3-Phenylprop-2-en-1-yl butanoic acidGenerator
Chemical FormulaC13H16O2
Average Molecular Weight204.2649
Monoisotopic Molecular Weight204.115029756
IUPAC Name(2Z)-3-phenylprop-2-en-1-yl butanoate
Traditional Name(2Z)-3-phenylprop-2-en-1-yl butanoate
CAS Registry Number103-61-7
SMILES
CCCC(=O)OC\C=C/C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6-
InChI KeyYZYPQKZWNXANRB-POHAHGRESA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

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 Solubility0.032 g/LALOGPS
logP3.88ALOGPS
logP3.4ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.57 m³·mol⁻¹ChemAxon
Polarizability23.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9600000000-66d634d385e532163d61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aor-5790000000-55ec2b0ccbed2ef4f68fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-6900000000-53f7acb8e28f3c663cf8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-f842da73bf5e6fb7c8cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uxr-9380000000-4edd12f20ebef5c798e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9210000000-fd0e667a63d1ef1a6795Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9300000000-c492d86c01088cfee89dSpectrum
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 IDFDB021235
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86306395
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.. .