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Record Information
Version3.6
Creation Date2012-09-11 17:44:05 UTC
Update Date2016-02-11 02:00:53 UTC
HMDB IDHMDB31566
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methyl-3-phenyl-2-propenal
Description2-Methyl-3-phenyl-2-propenal is found in herbs and spices. 2-Methyl-3-phenyl-2-propenal is present in peppermint oil (Mentha piperita). 2-Methyl-3-phenyl-2-propenal is a flavour ingredient 2-Methyl-3-phenyl-2-propenal belongs to the family of Cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
Structure
Thumb
Synonyms
ValueSource
2-Methyl-3-phenylacroleinHMDB
2-Methyl-3-phenylacrylaldehydeHMDB
2-MethylcinnamaldehydeHMDB
3-Phenyl-2-methylacroleinHMDB
a-Methylcinnamaldehyde, 8ciHMDB
alpha-Methyl cinnamaldehydeHMDB
alpha-MethylcinnamaldehydeHMDB
alpha-Methylcinnamic aldehydeHMDB
FEMA 2697HMDB
Methyl cinnamic aldehydeHMDB
Chemical FormulaC10H10O
Average Molecular Weight146.1858
Monoisotopic Molecular Weight146.073164942
IUPAC Name(2Z)-2-methyl-3-phenylprop-2-enal
Traditional Name(2Z)-2-methyl-3-phenylprop-2-enal
CAS Registry Number101-39-3
SMILES
C\C(C=O)=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3/b9-7-
InChI KeyInChIKey=VLUMOWNVWOXZAU-CLFYSBASSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamaldehydes
Sub ClassNot Available
Direct ParentCinnamaldehydes
Alternative Parents
Substituents
  • Cinnamaldehyde
  • Phenylpropene
  • Benzenoid
  • Monocyclic benzene moiety
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
  • Food
BiofunctionNot Available
Application
  • Nutrient
Cellular locations
  • Cytoplasm
  • Extracellular
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 Solubility0.34 mg/mLALOGPS
logP2.31ALOGPS
logP2.37ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.49 m3·mol-1ChemAxon
Polarizability16.4 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations
  • Saliva
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB008181
KNApSAcK IDNot Available
Chemspider ID4510994
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB31566
Metagene LinkHMDB31566
METLIN IDNot Available
PubChem Compound5354896
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.