Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:08:14 UTC
Update date2018-01-23 19:06:26 UTC
Primary IDFDB008753
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBenzophenone
DescriptionPresent in grapes. 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. Benzophenone is found in fruits.
CAS Number119-61-9
Structure
Thumb
Synonyms
SynonymSource
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
α-oxodiphenylmethanebiospider
α-oxoditanebiospider
1dzpbiospider
A-oxodiphenylmethanebiospider
A-oxoditanebiospider
ADK STAB 1413biospider
Alpha-oxodiphenylmethanebiospider
Alpha-oxoditanebiospider
Benzene, benzoyl-biospider
BENZOPHENONE (8CI)biospider
Diphenylmethanonebiospider
Diphenylmethanone, 9CIdb_source
Methanone, diphenyl-biospider
METHANONE, DIPHENYL- (9CI)biospider
α-oxodiphenylmethaneGenerator
α-oxoditaneGenerator
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
Chemical FormulaC13H10O
IUPAC namediphenylmethanone
InChI IdentifierInChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChI KeyRWCCWEUUXYIKHB-UHFFFAOYSA-N
Isomeric SMILESO=C(C1=CC=CC=C1)C1=CC=CC=C1
Average Molecular Weight182.2179
Monoisotopic Molecular Weight182.073164942
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 85.69%; H 5.53%; O 8.78%DFC
Melting PointMp 26° (labile form)DFC
Boiling PointBp10 157.6°DFC
Experimental Water Solubility0.137 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP3.18HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd184 1.11DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-b948527870febd59c85eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-4900000000-93e6c7526327719d728dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3900000000-23d78741cacbe9443a57View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-eb0842414a2a12ff24b3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-7900000000-95f4bdf3395ce8c0bc20View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-7c028c0aa3b44d2ee6beView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-b948527870febd59c85eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-4900000000-93e6c7526327719d728dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3900000000-23d78741cacbe9443a57View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-eb0842414a2a12ff24b3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-7900000000-95f4bdf3395ce8c0bc20View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-6900000000-7c028c0aa3b44d2ee6beView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a59-3900000000-94e3675023c8e5cf8b46View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-1f9db6636ef926e9a822View in MoNA
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-0a4i-0900000000-c08dc4bd854f23a10ab6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-f048592c39e6448959f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-0900000000-35d1d32df051465b3618View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3900000000-4e792aa67452f41d4fd0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-2ea2893ee5ce1f203589View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-fb40d9e5c26915affa0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-7900000000-d9d95ec382ac97a7af66View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a6r-6900000000-e66f1faddf56bc55ae47View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID2991
ChEMBL IDNot Available
KEGG Compound IDC06354
Pubchem Compound ID3102
Pubchem Substance IDNot Available
ChEBI ID3034
Phenol-Explorer IDNot Available
DrugBank IDDB01878
HMDB IDHMDB32049
CRC / DFC (Dictionary of Food Compounds) IDDVQ30-G:DVQ30-G
EAFUS ID306
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDBZQ
Flavornet IDNot Available
GoodScent IDrw1016331
SuperScent ID3102
Wikipedia IDBenzophenone
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
apricot
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
peach
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
geranium
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference