Diphenylketone (YMDB02308)

Identification

YMDB ID

YMDB02308

Name

Diphenylketone

Species

Saccharomyces cerevisiae

Strain

Baker's yeast

Description

Benzophenone, 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 formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on Benzophenone.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

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 number

119-61-9

Weight

Average: 182.2179
Monoisotopic: 182.073164942

InChI Key

RWCCWEUUXYIKHB-UHFFFAOYSA-N

InChI

InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

IUPAC Name

diphenylmethanone

Traditional IUPAC Name

benzophenone

Chemical Formula

C₁₃H₁₀O

SMILES

O=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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Diphenylmethane
Aryl ketone
Benzoyl
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzophenones (CHEBI:41308 )

Physical Properties

State

Solid

Charge

Melting point

47.8 °C

Experimental Properties

Property	Value	Reference
Water Solubility	0.137 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]	PhysProp
LogP	3.18 [HANSCH,C ET AL. (1995)]	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	3.03	ALOGPS
logP	3.43	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.63 m³·mol⁻¹	ChemAxon
Polarizability	20.19 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Not Available

Organoleptic Properties

Flavour/Odour	Source
Apricot	FDB008753
Balsam	FDB008753
Geranium	FDB008753
Metallic	FDB008753
Peach	FDB008753
Powdery	FDB008753
Rose	FDB008753

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-6900000000-b948527870febd59c85e	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-4900000000-93e6c7526327719d728d	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-3900000000-23d78741cacbe9443a57	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-6900000000-eb0842414a2a12ff24b3	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-7900000000-95f4bdf3395ce8c0bc20	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-6900000000-7c028c0aa3b44d2ee6be	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-6900000000-b948527870febd59c85e	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-4900000000-93e6c7526327719d728d	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-3900000000-23d78741cacbe9443a57	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-6900000000-eb0842414a2a12ff24b3	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-7900000000-95f4bdf3395ce8c0bc20	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-6900000000-7c028c0aa3b44d2ee6be	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-3900000000-94e3675023c8e5cf8b46	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-0a4i-0900000000-1f9db6636ef926e9a822	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - APCI-ITFT , positive	splash10-0a4i-0900000000-c08dc4bd854f23a10ab6	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0a4i-0900000000-1f9db6636ef926e9a822	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-f048592c39e6448959f3	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-0900000000-35d1d32df051465b3618	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-3900000000-4e792aa67452f41d4fd0	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-2ea2893ee5ce1f203589	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1900000000-fb40d9e5c26915affa0d	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-7900000000-d9d95ec382ac97a7af66	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-052cd8aa2cc34939880f	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-0900000000-f0b9223dd578ae5d011f	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9200000000-4239c3243d5a26b7658f	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-2aea314e447f6c21a0a5	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1900000000-81ba80bd5ec599f30980	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-2900000000-2142e08d17da4d6f92a3	JSpectraViewer
MS	Mass Spectrum (Electron Ionization)	splash10-0a6r-6900000000-e66f1faddf56bc55ae47	JSpectraViewer \| MoNA
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer

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:

Resource	Link
CHEBI ID	41308
HMDB ID	HMDB0032049
Pubchem Compound ID	3102
Kegg ID	C06354
ChemSpider ID	2991
FOODB ID	FDB008753
Wikipedia ID	Benzophenone
BioCyc ID	Not Available

Structure for #<Compound:0xafc25268>