You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
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 is found in pomes. Cinnamyl butyrate is used in orange and citrus food flavouring. Cinnamyl butyrate is present in apple.
Structure
Data?1563863649
Synonyms
ValueSource
(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
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
DescriptionThis compound 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
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, Positivesplash10-014l-9600000000-66d634d385e532163d61JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aor-5790000000-55ec2b0ccbed2ef4f68fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-6900000000-53f7acb8e28f3c663cf8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-f842da73bf5e6fb7c8cdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uxr-9380000000-4edd12f20ebef5c798e5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9210000000-fd0e667a63d1ef1a6795JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9300000000-c492d86c01088cfee89dJSpectraViewer | 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 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
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.. .