Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 22:58:26 UTC |
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Update Date | 2023-02-21 17:25:58 UTC |
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HMDB ID | HMDB0037715 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-Phenylethyl formate |
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Description | 1-Phenylethyl formate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 1-Phenylethyl formate is a floral, gardenia, and green tasting compound. Based on a literature review very few articles have been published on 1-Phenylethyl formate. |
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Structure | InChI=1S/C9H10O2/c1-8(11-7-10)9-5-3-2-4-6-9/h2-8H,1H3 |
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Synonyms | Value | Source |
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1-Phenylethyl formic acid | Generator | a-Methylbenzyl formate | HMDB | alpha-Methylbenzyl formate | HMDB | Benzenemethanol, alpha-methyl-, formate | HMDB | Benzyl alcohol, alpha-methyl-, formate | HMDB | FEMA 2688 | HMDB | Styralyl formate | HMDB |
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Chemical Formula | C9H10O2 |
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Average Molecular Weight | 150.1745 |
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Monoisotopic Molecular Weight | 150.068079564 |
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IUPAC Name | 1-phenylethyl formate |
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Traditional Name | 1-phenylethyl formate |
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CAS Registry Number | 7775-38-4 |
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SMILES | CC(OC=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C9H10O2/c1-8(11-7-10)9-5-3-2-4-6-9/h2-8H,1H3 |
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InChI Key | RUDZCBJWUDOPTP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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 | Not Available |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 1-Phenylethyl formate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6r-7900000000-15da38d960c8a9ccb7e9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Phenylethyl formate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Phenylethyl formate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 10V, Positive-QTOF | splash10-0udi-0900000000-2b02d509333dc8e3d218 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 20V, Positive-QTOF | splash10-0pb9-1900000000-842bbb3c9c34693d9175 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 40V, Positive-QTOF | splash10-0pdi-8900000000-02f18c95438ba223cfb3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 10V, Negative-QTOF | splash10-0002-0900000000-ac056fe0e3a25e137541 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 20V, Negative-QTOF | splash10-0002-2900000000-6f9783b9f8950b66aad3 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 40V, Negative-QTOF | splash10-004i-9200000000-6270c666365d438b3092 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 10V, Negative-QTOF | splash10-0kbf-9600000000-818cef3074e6ad4d4059 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 20V, Negative-QTOF | splash10-002f-9300000000-de2ac0405392f06e9c0f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 40V, Negative-QTOF | splash10-0006-9000000000-2cb17c52ccf92c26ad0c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 10V, Positive-QTOF | splash10-0a4i-0900000000-fc3a384445f310f94b3e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 20V, Positive-QTOF | splash10-0a4i-3900000000-7dc2a42b2ce246bbe268 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylethyl formate 40V, Positive-QTOF | splash10-056r-9600000000-c1b91d39eea9ffca6580 | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB016844 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 307171 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 346286 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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