Record Information
Version1.0
Creation date2010-04-08 22:04:43 UTC
Update date2015-07-20 21:34:42 UTC
Primary IDFDB000810
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-(4-Methylphenyl)-2-propenal
Description(2E)-3-(4-Methylphenyl)prop-2-enal, also known as (2e)-3-(4-methylphenyl)prop-2-enal or (2e)-3-(4-methylphenyl)prop-2-enal, 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 (2E)-3-(4-Methylphenyl)prop-2-enal exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule (2E)-3-(4-Methylphenyl)prop-2-enal is a cinnamon and spicy.
CAS Number1504-75-2
Structure
Thumb
Synonyms
SynonymSource
(2E)-3-(4-Methylphenyl)-2-propenalHMDB
3-(p-Methylphenyl)propenalHMDB
3-p-TolylacroleinHMDB
3-p-TolylacrylaldehydeHMDB
3-p-Tolylprop-2-enalHMDB
3-p-TolylpropenalHMDB
4-MethylcinnamaldehydeHMDB
FEMA 3640HMDB
p-Methyl-cinnamaldehydeHMDB
p-MethylcinnamaldehydeHMDB
p-Methylcinnamaldehyde, 8ciHMDB
(2E)-3-(4-methylphenyl)-2-propenalbiospider
2-Propenal, 3-(4-methylphenyl)-biospider
3-(P-Methylphenyl)propenalbiospider
3-p-tolylacrylaldehydebiospider
3-P-Tolylpropenalbiospider
Cinnamaldehyde, p-methyl-biospider
Methylcinnamaldehyde, p-biospider
P-Methyl-cinnamaldehydeHMDB
P-methylcinnamaldehydebiospider
p-Methylcinnamaldehyde, 8CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP2.34ALOGPS
logP2.49ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.18 m³·mol⁻¹ChemAxon
Polarizability16.7 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H10O
IUPAC name(2E)-3-(4-methylphenyl)prop-2-enal
InChI IdentifierInChI=1S/C10H10O/c1-9-4-6-10(7-5-9)3-2-8-11/h2-8H,1H3/b3-2+
InChI KeyDKOUYOVAEBQFHU-NSCUHMNNSA-N
Isomeric SMILESCC1=CC=C(\C=C\C=O)C=C1
Average Molecular Weight146.1858
Monoisotopic Molecular Weight146.073164942
Classification
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
  • Styrene
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 82.16%; H 6.89%; O 10.94%DFC
Melting PointMp 41.5°DFC
Boiling PointBp25 154°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kb-1900000000-95203e9b3d8d9b2c1a88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-e177f14a0bed69afa254View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-1900000000-a5b23f58a50f41900c2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar0-9800000000-ab421492b93814c7d2d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-df53ea1d98a797d323e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-5c11869d6648f7ddfaafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-6900000000-fd8579805633950a42e6View in MoNA
ChemSpider ID4522224
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5371802
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29640
CRC / DFC (Dictionary of Food Compounds) IDBHX61-J:BHX61-J
EAFUS ID2288
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1032331
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cinnamon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference