Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:06:00 UTC |
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Update date | 2019-11-26 02:59:40 UTC |
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Primary ID | FDB003914 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Benzoyl benzoate |
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Description | Benzoyl benzoate, also known as benzoesaeureanhydrid or benzoic acid, anhydride, is a member of the class of compounds known as benzyloxycarbonyls. Benzyloxycarbonyls are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzoyl benzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Benzoyl benzoate can be synthesized from benzoic acid. Benzoyl benzoate can also be synthesized into benzoximate. Benzoyl benzoate can be found in wild celery, which makes benzoyl benzoate a potential biomarker for the consumption of this food product. |
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CAS Number | 93-97-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C14H10O3 |
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IUPAC name | benzoyl benzoate |
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InChI Identifier | InChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H |
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InChI Key | CHIHQLCVLOXUJW-UHFFFAOYSA-N |
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Isomeric SMILES | O=C(OC(=O)C1=CC=CC=C1)C1=CC=CC=C1 |
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Average Molecular Weight | 226.231 |
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Monoisotopic Molecular Weight | 226.062994182 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. |
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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 | Benzyloxycarbonyls |
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Direct Parent | Benzyloxycarbonyls |
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Alternative Parents | |
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Substituents | - Benzyloxycarbonyl
- Benzoic acid or derivatives
- Benzoyl
- Dicarboxylic acid or derivatives
- Carboxylic acid anhydride
- Carboxylic acid derivative
- 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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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Benzoyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-4900000000-db627b27dccfc888b0df | Spectrum | Predicted GC-MS | Benzoyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056r-0890000000-8d2c16d8281c4d7a514e | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0910000000-bc43f522997f6d9adb1c | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-3900000000-b4713d9672e25829766c | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0490000000-e204b17f44177bbb2249 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-1980000000-d00376f75e90a3f2d25b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-4900000000-7999c5139404f62bd589 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a6r-0960000000-d6e419744ffcef4180fc | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0900000000-dd2b67f62edca9272233 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9100000000-657f4e081e5bb355c7cd | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-6929adb4eb50cc47a297 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-3290000000-bef1a3c5c67af768db4a | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9010000000-ee143d983c8bf44ebfe0 | 2021-10-12 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 7167 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 38815 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | BENZOYL-BENZOATE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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