P-METHOXYCINNAMALDEHYDE (CHEM006466)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:14:07 UTC
Update Date2016-11-09 01:09:44 UTC
Accession NumberCHEM006466
Identification
Common NameP-METHOXYCINNAMALDEHYDE
ClassSmall Molecule
Description3-(4-Methoxyphenyl)-2-propenal is found in potato. 3-(4-Methoxyphenyl)-2-propenal is isolated from oil of tarragon (Artemisia dracunculus) and other oils. 3-(4-Methoxyphenyl)-2-propenal is a flavouring ingredien
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-MethoxycinnamaldehydeKegg
(2E)-3-(4-Methoxyphenyl)-2-propenalHMDB
(2E)-3-(4-Methoxyphenyl)acrylaldehydeHMDB
3-(4-Methoxyphenyl)-(2E)-2-propenalHMDB
3-(4-Methoxyphenyl)acrylaldehydeHMDB
Cinnamaldehyde, P-methoxy- (8ci)HMDB
P-Methoxy cinnamaldehydeHMDB
P-Methoxy-cinnamaldehydeHMDB
P-MethoxycinnamaldehydeHMDB
P-Methoxycinnamic aldehydeHMDB
Para-methoxy cinnamic aldehydeHMDB
trans-4-MethoxycinnamaldehydeHMDB
trans-P-MethoxycinnamaldehydeHMDB
4-Methoxy-cinnamaldehydeMeSH
Chemical FormulaC10H10O2
Average Molecular Mass162.185 g/mol
Monoisotopic Mass162.068 g/mol
CAS Registry Number1963-36-6
IUPAC Name(2E)-3-(4-methoxyphenyl)prop-2-enal
Traditional Name4-methoxycinnamaldehyde
SMILESCOC1=CC=C(\C=C\C=O)C=C1
InChI IdentifierInChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+
InChI KeyAXCXHFKZHDEKTP-NSCUHMNNSA-N
Chemical Taxonomy
Description 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
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Ether
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP2.06ALOGPS
logP1.82ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.6 m³·mol⁻¹ChemAxon
Polarizability17.54 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01q9-1900000000-4f28e127b93f78c5ce10Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-1d977d90eaae07efb2e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-d21cc57534719dff36a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-2900000000-832be9ce36fc5d88e52fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-b7d6ddd793a969175f51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gc0-1900000000-106205308fd790cd2672Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1900000000-81dae6b2bfa2fc3b3304Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-cb9f289edd85f0b217f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1900000000-03ed6a2560274a83ef9fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kai-6900000000-fbb7329572f355c4e9c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03k9-0900000000-78e9accbb5efe4eae069Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01vk-2900000000-91d147a66a74028f4fc0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9400000000-41977852e0343c902801Spectrum
MSMass Spectrum (Electron Ionization)splash10-03e9-3900000000-dc04801eb543a1f07abfSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032611
FooDB IDFDB010552
Phenol Explorer IDNot Available
KNApSAcK IDC00002757
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID556586
ChEBI IDNot Available
PubChem Compound ID641294
Kegg Compound IDC10475
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.