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 23:17:38 UTC |
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Primary ID | FDB008263 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | 1-Phenyl-2-pentanol |
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Description | 1-Phenyl-2-pentanol 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-Phenyl-2-pentanol is a mild, sweet, and earthy tasting compound. Based on a literature review very few articles have been published on 1-Phenyl-2-pentanol. |
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CAS Number | 705-73-7 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Hydroxy-1-phenylpentane | HMDB | a-Propylbenzeneethanol, 9ci | HMDB | a-Propylphenethyl alcohol | HMDB | alpha-Propyl-benzeneethanol | HMDB | alpha-Propyl-phenethyl alcohol | HMDB | alpha-Propylbenzeneethanol | HMDB | alpha-Propylphenethyl alcohol | HMDB | Benzylbutyl alcohol | HMDB | Benzylpropylcarbinol | HMDB | DL-1-Phenylpentan-2-ol | HMDB | FEMA 2953 | HMDB | a-Propylbenzeneethanol, 9CI | db_source | Alpha-propylbenzeneethanol | biospider | Alpha-propylphenethyl alcohol | biospider | Benzeneethanol, alpha-propyl- | biospider | Phenethyl alcohol, alpha-propyl- | biospider |
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Predicted Properties | |
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Chemical Formula | C11H16O |
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IUPAC name | 1-phenylpentan-2-ol |
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InChI Identifier | InChI=1S/C11H16O/c1-2-6-11(12)9-10-7-4-3-5-8-10/h3-5,7-8,11-12H,2,6,9H2,1H3 |
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InChI Key | FCURFTSXOIATDW-UHFFFAOYSA-N |
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Isomeric SMILES | CCCC(O)CC1=CC=CC=C1 |
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Average Molecular Weight | 164.2441 |
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Monoisotopic Molecular Weight | 164.120115134 |
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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
- 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 | Biological location: Source: |
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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 80.44%; H 9.82%; O 9.74% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 247° | DFC |
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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-2-pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9100000000-386e678ef83b7221bed0 | Spectrum | Predicted GC-MS | 1-Phenyl-2-pentanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-9310000000-feaa089b5f38686b0fa3 | Spectrum | Predicted GC-MS | 1-Phenyl-2-pentanol, 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 | splash10-00kb-1900000000-b29ca806c60dd81e34a0 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kg-9700000000-3467204a63a77183b082 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-98cc4bb80bb53cd9b66c | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-57efd1a51f43de9be27d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-3900000000-06e2f914f1d5af3fbfee | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-be7c15bef65431f9b2f6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01ox-8900000000-616b6ea2feb1117b6954 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9100000000-22aa57f72793fb8a1943 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-ff983228ef6f5fd849cc | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9500000000-ab8e2744f290ff927545 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9200000000-d8bea56519c300dc50ce | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-6955c6bffd11d0579672 | 2021-09-24 | 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 | 61202 |
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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 | DFH07-D:DFH07-D |
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EAFUS ID | 3230 |
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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 | rw1034171 |
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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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mild |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| earthy |
- 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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