| 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 | 2019-11-26 03:02:21 UTC |
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| Primary ID | FDB008270 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | (±)-2-Phenyl-1-propanol |
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| Description | 2-Phenyl-1-propanol, also known as b-hydroxycumene or fema 2732, 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. 2-Phenyl-1-propanol has been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make 2-phenyl-1-propanol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Phenyl-1-propanol. |
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| CAS Number | 1123-85-9 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C9H12O |
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| IUPAC name | 2-phenylpropan-1-ol |
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| InChI Identifier | InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3 |
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| InChI Key | RNDNSYIPLPAXAZ-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(CO)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 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
- Organic oxygen compound
- Hydrocarbon derivative
- Primary 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 | |
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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 | 2-Phenyl-1-propanol, non-derivatized, GC-MS Spectrum | splash10-0a4i-6900000000-96ed949de565de39d262 | Spectrum | | GC-MS | 2-Phenyl-1-propanol, non-derivatized, GC-MS Spectrum | splash10-0a4i-7900000000-a5ffee397c5e0451b263 | Spectrum | | GC-MS | 2-Phenyl-1-propanol, non-derivatized, GC-MS Spectrum | splash10-0a4i-6900000000-96ed949de565de39d262 | Spectrum | | GC-MS | 2-Phenyl-1-propanol, non-derivatized, GC-MS Spectrum | splash10-0a4i-7900000000-a5ffee397c5e0451b263 | Spectrum | | Predicted GC-MS | 2-Phenyl-1-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-5900000000-5c599bbc96ffd45c0951 | Spectrum | | Predicted GC-MS | 2-Phenyl-1-propanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05fu-9600000000-24a98baa9f33ac4d8f26 | Spectrum | | Predicted GC-MS | 2-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 | splash10-00kr-0900000000-24597f4ce2417c4399a0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-2900000000-a4bd1ba8a4fd3480e80d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-6900000000-98a5152c1240e82119cb | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-2cbb3401cf7d6738d3eb | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-1900000000-4d3b08e3596efd2e13d3 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6r-9500000000-18bba49116d5112df9db | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-3900000000-617872569281050d092c | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00or-8900000000-bf7488c5b4eaa965096e | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-7dec20368e0604f26b5b | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4r-1900000000-d372d6a79fb24413a64f | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ar0-4900000000-144a053338c571a53dca | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ou-9200000000-7af08c5dbc05f6dda1de | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 13657 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 14295 |
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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 | HMDB31628 |
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| CRC / DFC (Dictionary of Food Compounds) ID | DFJ65-D:DFJ69-H |
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| EAFUS ID | Not Available |
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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 | Not Available |
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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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| 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 | Not Available |
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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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