Record Information
Version1.0
Creation date2010-04-08 22:15:18 UTC
Update date2019-11-26 03:19:32 UTC
Primary IDFDB020845
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(E)-3-(4-Hydroxyphenyl)-2-propenal
Descriptionp-Coumaraldehyde 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. p-Coumaraldehyde has been detected, but not quantified in, several different foods, such as shiitakes (Lentinus edodes), common thymes (Thymus vulgaris), tea leaf willows (Salix pulchra), mung beans (Vigna radiata), and ceylon cinnamons (Cinnamomum verum). This could make p-coumaraldehyde a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on p-Coumaraldehyde.
CAS Number20711-53-9
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.17 g/LALOGPS
logP2.06ALOGPS
logP1.67ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)9.05ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.12 m³·mol⁻¹ChemAxon
Polarizability15.47 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H8O2
IUPAC name(2E)-3-(4-hydroxyphenyl)prop-2-enal
InChI IdentifierInChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+
InChI KeyCJXMVKYNVIGQBS-OWOJBTEDSA-N
Isomeric SMILESOC1=CC=C(\C=C\C=O)C=C1
Average Molecular Weight148.1586
Monoisotopic Molecular Weight148.0524295
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
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(E)-3-(4-Hydroxyphenyl)-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014j-2900000000-886f27cd112d97db2407Spectrum
Predicted GC-MS(E)-3-(4-Hydroxyphenyl)-2-propenal, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dj-6930000000-f587ab4886fa67b46bf3Spectrum
Predicted GC-MS(E)-3-(4-Hydroxyphenyl)-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000t-0900000000-8d4db4516495a3b440812021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-53435f9a69270f05404d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000t-0900000000-55c5ad11349f59b1d0182021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0fwd-3900000000-97e3135074e2dfde17212021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0fc0-6900000000-40696f3995cf56176be72021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000t-0900000000-2e24a4894a1c8c2801272021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-0002-1900000000-33f5b65d20ab9f0c7fb62021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0fc0-6900000000-5f11bd25b21e3e2bc6082021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000t-0900000000-e66a97c8c90f09504a252021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-b5bf04da75fd3c4f218d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-bece2c2967ee385d8b9a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0udj-3900000000-c4fb427576ce6d25c4942021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-002b-0900000000-b62f984d6b010ca0b0622021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0fwd-3900000000-0fff4b194cbbc9c167c12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-0f6t-3900000000-f9b7c3f6da276d1ce52f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000t-0900000000-b0d12dfdd61803a9b0c12021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-c5f68610870a90b875f92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0532-1900000000-da41d3b7e0fbce4343802017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9400000000-00d9adc10a5c57473a892017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-2da71b22701c15e439e52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0900000000-e1321c30ab9a5737d9842017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00mo-5900000000-9c6281ba3b63cf35224e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-d92260413651c4bb290d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-49d5ed3a1403b3dbf32b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-057i-9800000000-823da29e301d5a79f0502021-09-22View Spectrum
NMRNot Available
ChemSpider ID556592
ChEMBL IDCHEMBL431836
KEGG Compound IDC05608
Pubchem Compound ID641301
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40986
CRC / DFC (Dictionary of Food Compounds) IDFBV33-U:NDB98-T
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00031422
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference