Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:00 UTC |
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Update date | 2018-05-28 23:17:39 UTC |
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Primary ID | FDB008267 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | 1-Phenyl-1-propanol |
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Description | 1-Phenyl-1-propanol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1-Phenyl-1-propanol is a sweet, balsam, and floral tasting compound. Based on a literature review a significant number of articles have been published on 1-Phenyl-1-propanol. |
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CAS Number | 93-54-9 |
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Structure | |
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Synonyms | Synonym | Source |
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alpha-Ethylbenzyl alcohol | MeSH | a-Ethylbenzenemethanol, 9ci | HMDB | a-Ethylbenzyl alcohol | HMDB | a-Hydroxypropylbenzene | HMDB | Ejibil | HMDB | Ethylphenylcarbinol | HMDB | Felicur | HMDB | FEMA 2884 | HMDB | Livonal | HMDB | Other proprietary names | HMDB | Phenycholon | HMDB | SH 261 | HMDB | 1-Phenyl-1-propanol | MeSH | a-Ethylbenzenemethanol, 9CI | db_source |
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Predicted Properties | |
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Chemical Formula | C9H12O |
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IUPAC name | 1-phenylpropan-1-ol |
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InChI Identifier | InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3 |
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InChI Key | DYUQAZSOFZSPHD-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(O)C1=CC=CC=C1 |
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Average Molecular Weight | 136.191 |
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Monoisotopic Molecular Weight | 136.088815006 |
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Classification |
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Description | Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
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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 | Phenylpropanes |
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Direct Parent | Phenylpropanes |
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Alternative Parents | |
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Substituents | - Phenylpropane
- 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 | Not Available |
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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 | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 79.37%; H 8.88%; O 11.75% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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 | 1-Phenyl-1-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-056r-9600000000-e5e8f21c2cbdab274a98 | Spectrum | Predicted GC-MS | 1-Phenyl-1-propanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00b9-9800000000-9c2dc2c965faf7626928 | Spectrum | Predicted GC-MS | 1-Phenyl-1-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 1-Phenyl-1-propanol, 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 | splash10-014r-0900000000-5b68768cf41e68e8b49f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-3900000000-825ff1c57bbf8e0fe8a5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00mo-9300000000-9c9fec39f403821f1562 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-c34ce11160ac3f5912e4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-2900000000-9df0cf2204dbe6176d1b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9300000000-601120ccc49a056d6b73 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kf-9700000000-abdf1bfbc5406d2e1fad | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-cf421bb60d51f4a453a2 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004l-9000000000-3b3678feedcc51a4fb4a | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-94a0103053c1314e4c1f | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0550-8900000000-43247a698fc443d997e0 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-80ad1babe4e18095c646 | 2021-09-25 | 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 | Not Available |
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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 | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | DFJ59-E:DFJ59-E |
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EAFUS ID | 3014 |
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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 | rw1000941 |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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 | Flavor | Citations |
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sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| balsam |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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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