Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:42 UTC |
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Update date | 2020-09-17 15:34:48 UTC |
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Primary ID | FDB021450 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Benzyl formate |
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Description | Benzyl formate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyl formate is an aromatic compound with the molecular formula C8H8O2. Benzyl formate is an almond, apricot, and black tea tasting compound. It is used in perfumery and food flavouring. Benzyl formate has been detected, but not quantified, in a few different foods, such as coffee and coffee products, fruits, and tea. |
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CAS Number | 104-57-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C8H8O2 |
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IUPAC name | benzyl formate |
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InChI Identifier | InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 |
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InChI Key | UYWQUFXKFGHYNT-UHFFFAOYSA-N |
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Isomeric SMILES | O=COCC1=CC=CC=C1 |
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Average Molecular Weight | 136.1479 |
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Monoisotopic Molecular Weight | 136.0524295 |
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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
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: Biological role: |
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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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GC-MS | Benzyl formate, non-derivatized, GC-MS Spectrum | splash10-0006-9200000000-52dbf7a517edbbca660d | Spectrum | GC-MS | Benzyl formate, non-derivatized, GC-MS Spectrum | splash10-0006-9300000000-6a77c8d351ff84dc23ee | Spectrum | GC-MS | Benzyl formate, non-derivatized, GC-MS Spectrum | splash10-0006-9200000000-52dbf7a517edbbca660d | Spectrum | GC-MS | Benzyl formate, non-derivatized, GC-MS Spectrum | splash10-0006-9300000000-6a77c8d351ff84dc23ee | Spectrum | Predicted GC-MS | Benzyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-3deec770a41b1f8583fd | Spectrum | Predicted GC-MS | Benzyl formate, 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 | splash10-000l-5900000000-31a2abc5bc4ed5a1b134 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9200000000-1140a99367a26f181559 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-9c400a8575080bf9f8d5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-1900000000-135006b727d166097023 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-7900000000-d6347d98ef848dfd7389 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-9eaf26ab3ce7665e369e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-052f-9300000000-d31a23de468d26077088 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9200000000-9bc24573232e27f0a9b4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-5f5cb00a29c0aca8f327 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-47d2029de8830d06652e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-47d2029de8830d06652e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-c4d8daeb72f939b60799 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7422 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C05613 |
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Pubchem Compound ID | 7708 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | DB04569 |
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HMDB ID | HMDB41485 |
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CRC / DFC (Dictionary of Food Compounds) ID | NWJ92-E:NWJ92-E |
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EAFUS ID | 320 |
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Dr. Duke ID | Not Available |
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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 | rw1012591 |
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SuperScent ID | 7708 |
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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 | |
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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 | |
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