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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:43 UTC
Update Date2023-02-21 17:18:55 UTC
HMDB IDHMDB0029640
Secondary Accession Numbers
  • HMDB29640
Metabolite Identification
Common Name3-(4-Methylphenyl)-2-propenal
Description3-(4-Methylphenyl)-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-Methylphenyl)-2-propenal is a cinnamon and spicy tasting compound. Based on a literature review very few articles have been published on 3-(4-Methylphenyl)-2-propenal.
Structure
Data?1676999935
Synonyms
ValueSource
(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
Chemical FormulaC10H10O
Average Molecular Weight146.1858
Monoisotopic Molecular Weight146.073164942
IUPAC Name(2E)-3-(4-methylphenyl)prop-2-enal
Traditional Name(2E)-3-(4-methylphenyl)prop-2-enal
CAS Registry Number1504-75-2
SMILES
CC1=CC=C(\C=C\C=O)C=C1
InChI Identifier
InChI=1S/C10H10O/c1-9-4-6-10(7-5-9)3-2-8-11/h2-8H,1H3/b3-2+
InChI KeyDKOUYOVAEBQFHU-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
  • 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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point41.5 °CNot Available
Boiling Point154.00 °C. @ 25.00 mm HgThe Good Scents Company Information System
Water Solubility752.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.583 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP2.34ALOGPS
logP2.49ChemAxon
logS-2.8ALOGPS
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.41431661259
DarkChem[M-H]-132.98631661259
DeepCCS[M+H]+132.88530932474
DeepCCS[M-H]-129.74630932474
DeepCCS[M-2H]-166.82330932474
DeepCCS[M+Na]+142.3430932474
AllCCS[M+H]+129.032859911
AllCCS[M+H-H2O]+124.432859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.732859911
AllCCS[M-H]-130.532859911
AllCCS[M+Na-2H]-131.732859911
AllCCS[M+HCOO]-133.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(4-Methylphenyl)-2-propenalCC1=CC=C(\C=C\C=O)C=C12031.0Standard polar33892256
3-(4-Methylphenyl)-2-propenalCC1=CC=C(\C=C\C=O)C=C11288.3Standard non polar33892256
3-(4-Methylphenyl)-2-propenalCC1=CC=C(\C=C\C=O)C=C11378.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Methylphenyl)-2-propenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kb-1900000000-95203e9b3d8d9b2c1a882017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Methylphenyl)-2-propenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Methylphenyl)-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-Methylphenyl)-2-propenal 10V, Positive-QTOFsplash10-0002-0900000000-e177f14a0bed69afa2542016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 20V, Positive-QTOFsplash10-002b-1900000000-a5b23f58a50f41900c2d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 40V, Positive-QTOFsplash10-0ar0-9800000000-ab421492b93814c7d2d12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 10V, Negative-QTOFsplash10-0002-0900000000-df53ea1d98a797d323e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 20V, Negative-QTOFsplash10-0002-0900000000-5c11869d6648f7ddfaaf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 40V, Negative-QTOFsplash10-002f-6900000000-fd8579805633950a42e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 10V, Positive-QTOFsplash10-0002-0900000000-e0368a38b17bf4fe1fb52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 20V, Positive-QTOFsplash10-00or-5900000000-e3ff46938c73e02ec7622021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 40V, Positive-QTOFsplash10-004i-9500000000-8410270b776cce957f632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 10V, Negative-QTOFsplash10-014i-0900000000-6f02d30135a5622716822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 20V, Negative-QTOFsplash10-014i-2900000000-deaf05383a2c333e5c032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 40V, Negative-QTOFsplash10-014i-3900000000-fa7191dd62aaedc309a12021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB000810
KNApSAcK IDNot Available
Chemspider ID4522224
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5371802
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032331
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.. .