1-PHENYL-1,2-PROPANEDIONE (CHEM007181)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:22:19 UTC
Update Date2016-11-09 01:09:52 UTC
Accession NumberCHEM007181
Identification
Common Name1-PHENYL-1,2-PROPANEDIONE
ClassSmall Molecule
DescriptionAn alpha-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-Phenyl-1,2-dioxopropaneChEBI
3-Phenyl-2,3-propanedioneChEBI
Acetyl benzoylChEBI
AcetylbenzoylChEBI
Benzoyl methyl ketoneChEBI
BenzoylacetylChEBI
Methyl phenyl diketoneChEBI
Methyl phenyl glyoxalChEBI
MethylphenylglyoxalChEBI
Phenyl methyl diketoneChEBI
PhenylmethyldiketoneChEBI
PyruvophenoneChEBI
1-Phenyl-1,2-propandioneHMDB
1-Phenylpropane-1,2-dioneHMDB
FEMA 3226HMDB
Chemical FormulaC9H8O2
Average Molecular Mass148.159 g/mol
Monoisotopic Mass148.052 g/mol
CAS Registry Number579-07-7
IUPAC Name1-phenylpropane-1,2-dione
Traditional Nameacetyl benzoyl
SMILESCC(=O)C(=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
InChI KeyBVQVLAIMHVDZEL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Aryl ketone
  • Benzoyl
  • Alpha-diketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.92 g/LALOGPS
logP0.94ALOGPS
logP1.82ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)16.92ChemAxon
pKa (Strongest Basic)-8.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.81 m³·mol⁻¹ChemAxon
Polarizability15.23 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9500000000-0ad1ba839fdf36b66932Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9500000000-0ad1ba839fdf36b66932Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-1900000000-0995a26dda9c3bc5dbecSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0900000000-23a8b7ff76e850b79b3eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-0900000000-fb650b96ad441c16bed7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pc0-6900000000-6693984118df075408bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-02e11fb73ce9229aee3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-0900000000-11eb6ccaabf1484aba79Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi0-2900000000-2ba7d36b3c9387c11907Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-9c4104ddeb2be69ca7cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3900000000-978783f78075cb704283Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9100000000-d4f8904f7ef35220495fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-f55a05e2292ed812db8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056s-6900000000-d8f40443c310f8ed55faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9100000000-e37b1d1d767deab85b70Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0035243
FooDB IDFDB013903
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-9949
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10885
ChEBI ID63552
PubChem Compound ID11363
Kegg Compound IDC17268
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11796169
2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.