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Identification
YMDB IDYMDB02308
NameDiphenylketone
SpeciesSaccharomyces cerevisiae
StrainBaker's yeast
DescriptionBenzophenone, also known as alpha-oxoditane or diphenyl ketone, belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Benzophenone is an extremely weak basic (essentially neutral) compound (based on its pKa). Benzophenone is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound.
Structure
Thumb
Synonyms
  • 1-Benzophenone
  • alpha-Oxodiphenylmethane
  • alpha-Oxoditane
  • Benzophenone
  • Benzoylbenzene
  • Diphenyl ketone
  • Diphenyl-methanon
  • Diphenylmethanone
  • Ph2CO
  • Phenyl ketone
  • a-Oxodiphenylmethane
  • Α-oxodiphenylmethane
  • a-Oxoditane
  • Α-oxoditane
  • 1DZP
  • Adjutan 6016
  • ADK stab 1413
  • alpha -Oxodiphenylmethane
  • alpha -Oxoditane
  • Benzopheneone
  • BENZOPHENONE (8ci)
  • Benzophenone (diphenyl-ketone)
  • Benzoyl-benzene
  • BZQ
  • Di(phenyl)methanone
  • Diphenyl-methanone
  • Diphenylketone
  • Diphenylmethanone, 9ci
  • FEMA 2134
  • Kayacure BP
  • Ketone, diphenyl
  • METHANONE, diphenyl- (9ci)
CAS number119-61-9
WeightAverage: 182.2179
Monoisotopic: 182.073164942
InChI KeyRWCCWEUUXYIKHB-UHFFFAOYSA-N
InChIInChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
IUPAC Namediphenylmethanone
Traditional IUPAC Namebenzophenone
Chemical FormulaC13H10O
SMILESO=C(C1=CC=CC=C1)C1=CC=CC=C1
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzophenones
Direct ParentBenzophenones
Alternative Parents
Substituents
  • Benzophenone
  • Aryl-phenylketone
  • Diphenylmethane
  • Aryl ketone
  • Benzoyl
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateSolid
Charge0
Melting point47.8 °C
Experimental Properties
PropertyValueReference
Water Solubility0.137 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]PhysProp
LogP3.18 [HANSCH,C ET AL. (1995)]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP3.03ALOGPS
logP3.43ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.63 m³·mol⁻¹ChemAxon
Polarizability20.19 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic Properties
Flavour/OdourSource
ApricotFDB008753
BalsamFDB008753
GeraniumFDB008753
MetallicFDB008753
PeachFDB008753
PowderyFDB008753
RoseFDB008753
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-b948527870febd59c85eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-4900000000-93e6c7526327719d728dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3900000000-23d78741cacbe9443a57JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-eb0842414a2a12ff24b3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-7900000000-95f4bdf3395ce8c0bc20JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-7c028c0aa3b44d2ee6beJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-b948527870febd59c85eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-4900000000-93e6c7526327719d728dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3900000000-23d78741cacbe9443a57JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-eb0842414a2a12ff24b3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-7900000000-95f4bdf3395ce8c0bc20JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-7c028c0aa3b44d2ee6beJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a59-3900000000-94e3675023c8e5cf8b46JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-1f9db6636ef926e9a822JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-0a4i-0900000000-c08dc4bd854f23a10ab6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-f048592c39e6448959f3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-0900000000-35d1d32df051465b3618JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3900000000-4e792aa67452f41d4fd0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-2ea2893ee5ce1f203589JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-fb40d9e5c26915affa0dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-7900000000-d9d95ec382ac97a7af66JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0a6r-6900000000-e66f1faddf56bc55ae47JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
References
References:
  • Castrillo, J. I., Zeef, L. A., Hoyle, D. C., Zhang, N., Hayes, A., Gardner, D. C., Cornell, M. J., Petty, J., Hakes, L., Wardleworth, L., Rash, B., Brown, M., Dunn, W. B., Broadhurst, D., O'Donoghue, K., Hester, S. S., Dunkley, T. P., Hart, S. R., Swainston, N., Li, P., Gaskell, S. J., Paton, N. W., Lilley, K. S., Kell, D. B., Oliver, S. G. (2007). "Growth control of the eukaryote cell: a systems biology study in yeast." J Biol 6:4.17439666
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID41308
HMDB IDHMDB0032049
Pubchem Compound ID3102
Kegg IDC06354
ChemSpider ID2991
FOODB IDFDB008753
Wikipedia IDBenzophenone
BioCyc IDNot Available