Record Information |
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Version | 1.0 |
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Created at | 2012-09-11 17:47:27 UTC |
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Updated at | 2021-08-19 23:59:06 UTC |
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NP-MRD ID | NP0001390 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Benzophenone |
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Description | Benzophenone is the organic compound with the formula (C6H5)2CO, generally abbreviated Ph2CO. It is a widely used building block in organic chemistry, being the parent diarylketone. Benzophenone is found in fruits. Benzophenone is present in grapes and it is also used as 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. |
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Structure | [H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H] InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H |
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Synonyms | Value | Source |
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alpha-Oxodiphenylmethane | ChEBI | alpha-Oxoditane | ChEBI | Benzoylbenzene | ChEBI | Diphenyl ketone | ChEBI | DIPHENYLMETHANONE | ChEBI | PH2CO | ChEBI | a-Oxodiphenylmethane | Generator | Α-oxodiphenylmethane | Generator | a-Oxoditane | Generator | Α-oxoditane | Generator | 1DZP | HMDB | Adjutan 6016 | HMDB | ADK stab 1413 | HMDB | alpha -Oxodiphenylmethane | HMDB | alpha -Oxoditane | HMDB | Benzopheneone | HMDB | BENZOPHENONE (8ci) | HMDB | Benzophenone (diphenyl-ketone) | HMDB | Benzoyl-benzene | HMDB | BZQ | HMDB | Di(phenyl)methanone | HMDB | Diphenyl-methanon | HMDB | Diphenyl-methanone | HMDB | Diphenylketone | HMDB | Diphenylmethanone, 9ci | HMDB | FEMA 2134 | HMDB | Kayacure BP | HMDB | Ketone, diphenyl | HMDB | METHANONE, diphenyl- (9ci) | HMDB | Phenyl ketone | HMDB |
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Chemical Formula | C13H10O |
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Average Mass | 182.2179 Da |
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Monoisotopic Mass | 182.07316 Da |
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IUPAC Name | diphenylmethanone |
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Traditional Name | benzophenone |
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CAS Registry Number | 119-61-9 |
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SMILES | [H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H] |
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InChI Identifier | InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H |
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InChI Key | RWCCWEUUXYIKHB-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzophenones |
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Direct Parent | Benzophenones |
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Alternative Parents | |
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Substituents | - Benzophenone
- Aryl-phenylketone
- Diphenylmethane
- Aryl ketone
- Benzoyl
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | 26 °C | Not Available | Boiling Point | 305.00 to 307.00 °C. @ 760.00 mm Hg | The Good Scents Company Information System | Water Solubility | 0.14 mg/mL at 25 °C | Not Available | LogP | 3.18 | Not Available |
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Predicted Properties | |
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General References | - 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 ]
- Castrillo JI, Zeef LA, Hoyle DC, Zhang N, Hayes A, Gardner DC, Cornell MJ, Petty J, Hakes L, Wardleworth L, Rash B, Brown M, Dunn WB, Broadhurst D, O'Donoghue K, Hester SS, Dunkley TP, Hart SR, Swainston N, Li P, Gaskell SJ, Paton NW, Lilley KS, Kell DB, Oliver SG: Growth control of the eukaryote cell: a systems biology study in yeast. J Biol. 2007;6(2):4. doi: 10.1186/jbiol54. [PubMed:17439666 ]
- Weber JE, Oakley AJ, Christ AN, Clark AG, Hayes JD, Hall R, Hume DA, Board PG, Smythe ML, Flanagan JU: Identification and characterisation of new inhibitors for the human hematopoietic prostaglandin D2 synthase. Eur J Med Chem. 2010 Feb;45(2):447-54. doi: 10.1016/j.ejmech.2009.10.025. Epub 2009 Oct 23. [PubMed:19939518 ]
- Matsunaga H, Mizota K, Uchida H, Uchida T, Ueda H: Endocrine disrupting chemicals bind to a novel receptor, microtubule-associated protein 2, and positively and negatively regulate dendritic outgrowth in hippocampal neurons. J Neurochem. 2010 Sep 1;114(5):1333-43. doi: 10.1111/j.1471-4159.2010.06847.x. Epub 2010 Jun 7. [PubMed:20534002 ]
- Abramsson-Zetterberg L, Svensson K: 4-Methylbenzophenone and benzophenone are inactive in the micronucleus assay. Toxicol Lett. 2011 Mar 25;201(3):235-9. doi: 10.1016/j.toxlet.2011.01.005. Epub 2011 Jan 14. [PubMed:21238557 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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