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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:28 UTC
Update Date2021-10-13 06:17:09 UTC
HMDB IDHMDB0031626
Secondary Accession Numbers
  • HMDB31626
Metabolite Identification
Common Name2-Phenylpropanal
Description2-Phenylpropanal, also known as cumene aldehyde or hyacinthal, belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. 2-Phenylpropanal is a fresh, green, and hyacinth tasting compound. 2-Phenylpropanal has been detected, but not quantified in, a few different foods, such as cherry tomatoes (Solanum lycopersicum var. cerasiforme), garden tomatoes (Solanum lycopersicum), and garden tomato (var.). This could make 2-phenylpropanal a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Phenylpropanal.
Structure
Data?1563862149
Synonyms
ValueSource
(1-Formylethyl)-benzeneChEBI
2-Phenyl-1-propanalChEBI
2-PhenylpropionaldehydeChEBI
alpha-FormylethylbenzeneChEBI
alpha-Methyl-alpha-toluic aldehydeChEBI
alpha-MethylbenzeneacetaldehydeChEBI
alpha-MethylphenylacetaldehydeChEBI
alpha-PhenylpropionaldehydeChEBI
Cumene aldehydeChEBI
HyacinthalChEBI
Hydratropa aldehydeChEBI
HydratropaldehydeChEBI
Hydratropic aldehydeChEBI
Hydrotropic aldehydeChEBI
a-FormylethylbenzeneGenerator
Α-formylethylbenzeneGenerator
a-Methyl-a-toluic aldehydeGenerator
Α-methyl-α-toluic aldehydeGenerator
a-MethylbenzeneacetaldehydeGenerator
Α-methylbenzeneacetaldehydeGenerator
a-MethylphenylacetaldehydeGenerator
Α-methylphenylacetaldehydeGenerator
a-PhenylpropionaldehydeGenerator
Α-phenylpropionaldehydeGenerator
2-Fenyl-1-propanalHMDB
2-Phenyl propionaldehydeHMDB
2-Phenyl-propionaldehydeHMDB
a-Methylbenzeneacetaldehyde, 9ciHMDB
Aldehyd hydratropovyHMDB
alpha -FormylethylbenzeneHMDB
alpha -Methyl-alpha -toluic aldehydeHMDB
alpha -MethylphenylacetaldehydeHMDB
alpha -PhenylpropionaldehydeHMDB
alpha-Methyl phenylacetaldehydeHMDB
alpha-Methyl-alpha-tolualdehydeHMDB
alpha-Methyl-benzeneacetalaldehydeHMDB
alpha-Methyl-benzeneacetaldehydeHMDB
alpha-MethyltolualdehydeHMDB
alpha-Phenyl propionaldehydeHMDB
alpha-PhenylpropanalHMDB
FEMA 2886HMDB
Hydratropaldehyde, 8ciHMDB
2-PhenylpropenalMeSH
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name2-phenylpropanal
Traditional Namebenzeneacetaldehyde, α-methyl-
CAS Registry Number93-53-8
SMILES
CC(C=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3
InChI KeyIQVAERDLDAZARL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetaldehydes
Direct ParentPhenylacetaldehydes
Alternative Parents
Substituents
  • Phenylacetaldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Point92.00 to 94.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility1877 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.113 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.87 g/LALOGPS
logP10(2.23) g/LALOGPS
logP10(2) g/LChemAxon
logS10(-2.2) g/LALOGPS
pKa (Strongest Acidic)15.45ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.01 m³·mol⁻¹ChemAxon
Polarizability14.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.2331661259
DarkChem[M-H]-123.81231661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Phenylpropanal EI-B (Non-derivatized)splash10-0a6r-9600000000-85890c61593be79480302017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylpropanal EI-B (Non-derivatized)splash10-0a4i-6900000000-1cec9c93971f4a1264132017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylpropanal EI-B (Non-derivatized)splash10-0a4i-4900000000-81527d703e7b4bf031c22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylpropanal EI-B (Non-derivatized)splash10-0a6r-9600000000-85890c61593be79480302018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylpropanal EI-B (Non-derivatized)splash10-0a4i-6900000000-1cec9c93971f4a1264132018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylpropanal EI-B (Non-derivatized)splash10-0a4i-4900000000-81527d703e7b4bf031c22018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylpropanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pdi-6900000000-f3f4bd9af0084bde27c02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylpropanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylpropanal 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 - 2-Phenylpropanal 10V, Positive-QTOFsplash10-000i-0900000000-cd0ca090e21e3148b51d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropanal 20V, Positive-QTOFsplash10-000i-3900000000-4c2d1d74ea52733f1c292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropanal 40V, Positive-QTOFsplash10-0pdi-9500000000-e3d34efc4eb02b80d7502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropanal 10V, Negative-QTOFsplash10-001i-0900000000-cbd52d6c165a46aa98292016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropanal 20V, Negative-QTOFsplash10-001i-1900000000-50f260de5c34f5efed6d2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropanal 40V, Negative-QTOFsplash10-004i-9200000000-91e16f7e8c489a9b33132016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropanal 10V, Positive-QTOFsplash10-0a4i-1900000000-b2e5a3ff69c66f63cffc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropanal 20V, Positive-QTOFsplash10-0a4i-4900000000-c0a5e1d58a503afe1f522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropanal 40V, Positive-QTOFsplash10-00mo-9200000000-02ea1360f7918673f5c72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropanal 10V, Negative-QTOFsplash10-0a6r-4900000000-52a0a6a80d613a6fb4392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropanal 20V, Negative-QTOFsplash10-004i-9400000000-173963abc63add40757b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropanal 40V, Negative-QTOFsplash10-004i-9100000000-4ed33d3a7c150fac0a6d2021-09-22Wishart 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 IDFDB008265
KNApSAcK IDNot Available
Chemspider ID6879
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7146
PDB IDNot Available
ChEBI ID149463
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1006391
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.. .