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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:23:25 UTC
Update Date2019-07-23 06:23:04 UTC
HMDB IDHMDB0037145
Secondary Accession Numbers
  • HMDB37145
Metabolite Identification
Common Name3-(4-Methoxyphenyl)-2-methyl-2-propenal
Description3-(4-Methoxyphenyl)-2-methyl-2-propenal 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. 3-(4-Methoxyphenyl)-2-methyl-2-propenal is a cinnamon, floral, and spicy tasting compound. Based on a literature review very few articles have been published on 3-(4-Methoxyphenyl)-2-methyl-2-propenal.
Structure
Data?1563862984
Synonyms
ValueSource
2-Methyl-3-(4-methoxyphenyl)-2-propenalHMDB
3-(4-Methoxyphenyl)-2-methylacrylaldehydeHMDB
alpha -Methyl P-methoxy cinnamic aldehydeHMDB
FEMA 3182HMDB
P-Methoxy-a-methylcinnamaldehydeHMDB
P-Methoxy-alpha -methylcinnamaldehydeHMDB
Chemical FormulaC11H12O2
Average Molecular Weight176.2118
Monoisotopic Molecular Weight176.083729628
IUPAC Name(2E)-3-(4-methoxyphenyl)-2-methylprop-2-enal
Traditional Name(2E)-3-(4-methoxyphenyl)-2-methylprop-2-enal
CAS Registry Number65405-67-6
SMILES
COC1=CC=C(\C=C(/C)C=O)C=C1
InChI Identifier
InChI=1S/C11H12O2/c1-9(8-12)7-10-3-5-11(13-2)6-4-10/h3-8H,1-2H3/b9-7+
InChI KeyBNBBFUJNMYQYLA-VQHVLOKHSA-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
  • 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 DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP10(2.37) g/LALOGPS
logP10(2.22) g/LChemAxon
logS10(-3) g/LALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.95 m³·mol⁻¹ChemAxon
Polarizability19.36 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.16531661259
DarkChem[M-H]-143.84331661259
DeepCCS[M+H]+141.37730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(4-Methoxyphenyl)-2-methyl-2-propenalCOC1=CC=C(\C=C(/C)C=O)C=C12449.7Standard polar33892256
3-(4-Methoxyphenyl)-2-methyl-2-propenalCOC1=CC=C(\C=C(/C)C=O)C=C11512.6Standard non polar33892256
3-(4-Methoxyphenyl)-2-methyl-2-propenalCOC1=CC=C(\C=C(/C)C=O)C=C11595.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Methoxyphenyl)-2-methyl-2-propenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ot-1900000000-0febaf3f3bd47369831d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Methoxyphenyl)-2-methyl-2-propenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Methoxyphenyl)-2-methyl-2-propenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-methyl-2-propenal 10V, Positive-QTOFsplash10-004i-1900000000-358068a0b087586cc1e22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-methyl-2-propenal 20V, Positive-QTOFsplash10-056s-4900000000-b467423467a80eb410422017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-methyl-2-propenal 40V, Positive-QTOFsplash10-0670-9600000000-a9b2d2700ceff47220642017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-methyl-2-propenal 10V, Negative-QTOFsplash10-004i-0900000000-16860c3cb963b826bd0b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-methyl-2-propenal 20V, Negative-QTOFsplash10-004j-0900000000-8cc4df72a10f9c0e12cb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-methyl-2-propenal 40V, Negative-QTOFsplash10-053r-1900000000-af2c8b4c9fc5e61c9baf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-methyl-2-propenal 10V, Negative-QTOFsplash10-004i-0900000000-a35982fb4349700c3a852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-methyl-2-propenal 20V, Negative-QTOFsplash10-0561-2900000000-365dba823ece3f4556b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-methyl-2-propenal 40V, Negative-QTOFsplash10-00lr-2900000000-4381b00e2943600a24302021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-methyl-2-propenal 10V, Positive-QTOFsplash10-004i-0900000000-4a992f9065de17f12f3e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-methyl-2-propenal 20V, Positive-QTOFsplash10-00dl-4900000000-d56bb91e96386beca2b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-methyl-2-propenal 40V, Positive-QTOFsplash10-002f-9800000000-bd6c3f76b105f1e6923c2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB016140
KNApSAcK IDNot Available
Chemspider ID4510996
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5388696
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .