Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:11 UTC |
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Update date | 2019-11-26 03:03:48 UTC |
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Primary ID | FDB010561 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | 1-Phenylethanol |
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Description | 1-Phenylethanol, also known as styrallyl alcohol, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 1-Phenylethanol is a sweet, acetophenone, and fresh tasting compound. 1-Phenylethanol has been detected, but not quantified in, several different foods, such as pears (Pyrus communis), common mushrooms (Agaricus bisporus), alcoholic beverages, cocoa beans (Theobroma cacao), and teas (Camellia sinensis). This could make 1-phenylethanol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Phenylethanol. |
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CAS Number | 98-85-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C8H10O |
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IUPAC name | 1-phenylethan-1-ol |
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InChI Identifier | InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3 |
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InChI Key | WAPNOHKVXSQRPX-UHFFFAOYSA-N |
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Isomeric SMILES | CC(O)C1=CC=CC=C1 |
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Average Molecular Weight | 122.1644 |
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Monoisotopic Molecular Weight | 122.073164942 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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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 | Not Available |
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Direct Parent | Benzene and substituted derivatives |
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Alternative Parents | |
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Substituents | - Monocyclic benzene moiety
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic alcohol
- Organooxygen compound
- Alcohol
- 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 | Source: Biological location: |
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Role | Industrial application: |
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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 | beta-Phenethyl alcohol, non-derivatized, GC-MS Spectrum | splash10-056r-9500000000-61e44f8631f9ac4d265a | Spectrum | GC-MS | beta-Phenethyl alcohol, non-derivatized, GC-MS Spectrum | splash10-056r-9400000000-b83cdc9f65e611917295 | Spectrum | GC-MS | beta-Phenethyl alcohol, non-derivatized, GC-MS Spectrum | splash10-05fr-1900000000-6de6e3f021818bb4a47f | Spectrum | GC-MS | beta-Phenethyl alcohol, non-derivatized, GC-MS Spectrum | splash10-0006-9200000000-b5c36588b8f2c5158683 | Spectrum | GC-MS | beta-Phenethyl alcohol, non-derivatized, GC-MS Spectrum | splash10-056r-9400000000-d6ce79b82cb4236f5801 | Spectrum | GC-MS | beta-Phenethyl alcohol, non-derivatized, GC-MS Spectrum | splash10-056r-9700000000-b55daadb4b176fb12df9 | Spectrum | GC-MS | beta-Phenethyl alcohol, non-derivatized, GC-MS Spectrum | splash10-056r-9500000000-61e44f8631f9ac4d265a | Spectrum | GC-MS | beta-Phenethyl alcohol, non-derivatized, GC-MS Spectrum | splash10-056r-9400000000-b83cdc9f65e611917295 | Spectrum | GC-MS | beta-Phenethyl alcohol, non-derivatized, GC-MS Spectrum | splash10-05fr-1900000000-6de6e3f021818bb4a47f | Spectrum | GC-MS | beta-Phenethyl alcohol, non-derivatized, GC-MS Spectrum | splash10-0006-9200000000-b5c36588b8f2c5158683 | Spectrum | GC-MS | beta-Phenethyl alcohol, non-derivatized, GC-MS Spectrum | splash10-056r-9400000000-d6ce79b82cb4236f5801 | Spectrum | GC-MS | beta-Phenethyl alcohol, non-derivatized, GC-MS Spectrum | splash10-056r-9700000000-b55daadb4b176fb12df9 | Spectrum | Predicted GC-MS | beta-Phenethyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a6r-9600000000-2914e0877ced1b63953d | Spectrum | Predicted GC-MS | beta-Phenethyl alcohol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00b9-9600000000-66205c1c561bfa638bc3 | Spectrum | Predicted GC-MS | beta-Phenethyl alcohol, 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 | splash10-0ab9-0900000000-9b964cda9dfbb0d59f13 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-1900000000-0234328259b5d24b6dbf | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9800000000-b65c752ec10f46dd9b9e | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ab9-0900000000-9b964cda9dfbb0d59f13 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-1900000000-0234328259b5d24b6dbf | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9800000000-b65c752ec10f46dd9b9e | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-1e77ebe5391c7b264188 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-2900000000-a2551006930c972b4024 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9300000000-d958a0f5648eeef0f626 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-3900000000-bd9988fce4fec04143b8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-3900000000-99dd5a2d2d2bf4909655 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9100000000-550933ff555b1ad6b4c3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-9300000000-ca6fbe6147a504374917 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9400000000-f423950f9f1e414fcd3a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9100000000-3544ba23b1f11a0d0624 | 2021-09-22 | 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 | C07112 |
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Pubchem Compound ID | 7409 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 669 |
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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 | FDH31-O:FDH31-O |
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EAFUS ID | 2259 |
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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 | rw1010151 |
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SuperScent ID | 7409 |
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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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