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Record Information
Version4.0
StatusDetected and Quantified
Creation Date2012-09-11 17:47:27 UTC
Update Date2019-07-23 06:10:12 UTC
HMDB IDHMDB0032049
Secondary Accession Numbers
  • HMDB32049
Metabolite Identification
Common NameBenzophenone
DescriptionBenzophenone is found in fruits. Benzophenone is present in grapes. Benzophenone is a flavouring agent Benzophenone is a common photosensitizer in photochemistry. It crosses from the S1 state into the triplet state with nearly 100% yield. The resulting diradical will abstract a hydrogen atom from a suitable hydrogen donor to form a ketyl radical. Benzophenone is the organic compound with the formula (C6H5)2CO, generally abbreviated Ph2CO. Benzophenone is a widely used building block in organic chemistry, being the parent diarylketone
Structure
Data?1563862212
Synonyms
ValueSource
alpha-OxodiphenylmethaneChEBI
alpha-OxoditaneChEBI
BenzoylbenzeneChEBI
Diphenyl ketoneChEBI
DIPHENYLMETHANONEChEBI
PH2COChEBI
a-OxodiphenylmethaneGenerator
Α-oxodiphenylmethaneGenerator
a-OxoditaneGenerator
Α-oxoditaneGenerator
1DZPHMDB
Adjutan 6016HMDB
ADK stab 1413HMDB
alpha -OxodiphenylmethaneHMDB
alpha -OxoditaneHMDB
BenzopheneoneHMDB
BENZOPHENONE (8ci)HMDB
Benzophenone (diphenyl-ketone)HMDB
Benzoyl-benzeneHMDB
BZQHMDB
Di(phenyl)methanoneHMDB
Diphenyl-methanonHMDB
Diphenyl-methanoneHMDB
DiphenylketoneHMDB
Diphenylmethanone, 9ciHMDB
FEMA 2134HMDB
Kayacure BPHMDB
Ketone, diphenylHMDB
METHANONE, diphenyl- (9ci)HMDB
Phenyl ketoneHMDB
Chemical FormulaC13H10O
Average Molecular Weight182.2179
Monoisotopic Molecular Weight182.073164942
IUPAC Namediphenylmethanone
Traditional Namebenzophenone
CAS Registry Number119-61-9
SMILES
O=C(C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChI KeyRWCCWEUUXYIKHB-UHFFFAOYSA-N
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
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point26 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.14 mg/mL at 25 °CNot Available
LogP3.18Not Available
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-b948527870febd59c85eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-4900000000-93e6c7526327719d728dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3900000000-23d78741cacbe9443a57Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-eb0842414a2a12ff24b3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-7900000000-95f4bdf3395ce8c0bc20Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-7c028c0aa3b44d2ee6beSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-b948527870febd59c85eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-4900000000-93e6c7526327719d728dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3900000000-23d78741cacbe9443a57Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-eb0842414a2a12ff24b3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-7900000000-95f4bdf3395ce8c0bc20Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-7c028c0aa3b44d2ee6beSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a59-3900000000-94e3675023c8e5cf8b46Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-1f9db6636ef926e9a822Spectrum
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-0a4i-0900000000-c08dc4bd854f23a10ab6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-f048592c39e6448959f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-0900000000-35d1d32df051465b3618Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3900000000-4e792aa67452f41d4fd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-2ea2893ee5ce1f203589Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-fb40d9e5c26915affa0dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-7900000000-d9d95ec382ac97a7af66Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a6r-6900000000-e66f1faddf56bc55ae47Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Not Specified
Normal
details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not Quantified Adult (>18 years old)BothNormal details
UrineDetected and Quantified0.0141 (0.0110-0.0181) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
details
UrineDetected and Quantified0.0160 (0.0121-0.0212) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01878
Phenol Explorer Compound IDNot Available
FooDB IDFDB008753
KNApSAcK IDNot Available
Chemspider ID2991
KEGG Compound IDC06354
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBenzophenone
METLIN IDNot Available
PubChem Compound3102
PDB IDBZQ
ChEBI ID41308
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Vigorita MG, Previtera T, Trovato A, Monforte MT, Barbera R, Bisignano G: N-trifluoroacetyl derivatives as pharmacological agents. IV--Antiinflammatory and related properties; antimicrobial activity of some polyaromatic trifluoroacetamides. Farmaco. 1989 Feb;44(2):173-84. [PubMed:2775414 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .