Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:43 UTC |
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Update date | 2020-09-17 15:31:21 UTC |
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Primary ID | FDB000826 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-(4-Methylphenyl)-2-propanol |
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Description | 2-(4-Methylphenyl)-2-propanol or 2-(4-Methylphenyl)propan-2-ol, also known as cymen-8-ol or 8-p-cymenol, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-(4-Methylphenyl)-2-propanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-(4-Methylphenyl)-2-propanol is a sweet, camphor, and cherry tasting compound. Outside of the human body, 2-(4-Methylphenyl)-2-propanol is found, on average, in the highest concentration within a few different foods, such as wild carrots, carrots, and star anises and in a lower concentration in sweet marjorams, rosemaries, and parsley. 2-(4-Methylphenyl)-2-propanol has also been detected, but not quantified in, several different foods, such as fruits, citrus, garden tomato, garden tomato (var.), and common oregano. This could make 2-(4-methylphenyl)-2-propanol a potential biomarker for the consumption of these foods. |
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CAS Number | 1197-01-9 |
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Structure | |
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Synonyms | Synonym | Source |
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4-Cymen-8-ol | MeSH | p-Cymen-8-ol | MeSH | 1-Methyl-4-(1-hydroxy-1-methylethyl)benzene | HMDB | 1-Methyl-4-(alpha-hydroxyisopropyl)benzene | HMDB | 2-(4-Methylphenyl)propan-2-ol | HMDB | 2-(P-Methylphenyl)-2-propanol | HMDB | 2-P-Tolyl-2-propanol | HMDB | 8-Hydroxy-P-cymene | HMDB | 8-P-Cymenol | HMDB | a,a,4-Trimethylbenzenemethanol, 9ci | HMDB | a,a,4-Trimethylbenzyl alcohol, 8ci | HMDB | a-Hydroxy-P-cymene | HMDB | alpha,alpha,4-Trimethyl-benzenemethanol | HMDB | alpha,alpha,4-Trimethylbenzenemethanol | HMDB | alpha,alpha,4-Trimethylbenzyl alcohol | HMDB | Cimen-8-ol | HMDB | Cymen-8-ol | HMDB | Dimethyl-P-tolyl carbinol | HMDB | Dimethyl-P-tolylcarbinol | HMDB | FEMA 3242 | HMDB | laquo rhoraquo -Cymene-8-ol | HMDB | P,alpha,alpha-Trimethylbenzyl alcohol | HMDB | P-(Hydroxyisopropyl)toluene | HMDB | P-Cymen-alpha-ol | HMDB | P-Cymene-8-ol | HMDB | P-Cymenol | HMDB | P-Cymenol-8 | HMDB | P-Mentha-1,3,5-trien-8-ol | HMDB | Para-cymen-8-ol | HMDB | «rho»-Cymene-8-ol | biospider | 1-Methyl-4-(α-hydroxyisopropyl)benzene | biospider | 2-(4-methylphenyl)propan-2-ol | biospider | 2-p-Tolyl-2-propanol | biospider | 8-Hydroxy-p-cymene | biospider | 8-p-Cymenol | db_source | a-Hydroxy-p-cymene | db_source | a,a,4-Trimethylbenzenemethanol, 9CI | db_source | a,a,4-Trimethylbenzyl alcohol, 8CI | db_source | Benzenemethanol, alpha,alpha,4-trimethyl- | biospider | cimen-8-ol | biospider | Cymen-8-ol, p- | biospider | Dimethyl-p-tolyl carbinol | biospider | Dimethyl-p-tolylcarbinol | db_source | Laquo rhoraquo -cymene-8-ol | HMDB | p-(Hydroxyisopropyl)toluene | db_source | P-cymen-α-ol | biospider | P-Cymen-8-ol | HMDB | p-cymene-8-ol | biospider | P-cymenol | biospider | p-cymenol-8 | biospider | p-Mentha-1,3,5-trien-8-ol | db_source | P,alpha,alpha-trimethylbenzyl alcohol | biospider | para-Cymen-8-ol | biospider | Trimethylbenzyl alcohol, p,alpha,alpha- | biospider |
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Predicted Properties | |
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Chemical Formula | C10H14O |
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IUPAC name | 2-(4-methylphenyl)propan-2-ol |
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InChI Identifier | InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3 |
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InChI Key | XLPDVYGDNRIQFV-UHFFFAOYSA-N |
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Isomeric SMILES | CC1=CC=C(C=C1)C(C)(C)O |
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Average Molecular Weight | 150.221 |
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Monoisotopic Molecular Weight | 150.104465071 |
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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
- Toluene
- Tertiary 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 | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Biological role: Industrial application: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 79.96%; H 9.39%; O 10.65% | DFC |
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Melting Point | Mp 9° | DFC |
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Boiling Point | Bp16 112° | 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 | d20 0.98 | DFC |
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Refractive Index | n20D 1.5173 | DFC |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0006-9500000000-863ade6892cd39be1b4b | 2015-03-01 | View Spectrum | GC-MS | 2-(4-Methylphenyl)-2-propanol, non-derivatized, GC-MS Spectrum | splash10-000f-9400000000-39274520f6ff7fa8357c | Spectrum | GC-MS | 2-(4-Methylphenyl)-2-propanol, non-derivatized, GC-MS Spectrum | splash10-000f-9400000000-39274520f6ff7fa8357c | Spectrum | Predicted GC-MS | 2-(4-Methylphenyl)-2-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000f-9700000000-8cbf0024711335cc1663 | Spectrum | Predicted GC-MS | 2-(4-Methylphenyl)-2-propanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ab9-9440000000-f6589fc4fd09e26d776c | Spectrum | Predicted GC-MS | 2-(4-Methylphenyl)-2-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 | splash10-0f89-0900000000-937e77426c166fe40aee | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f8c-4900000000-b1b079adb1f9572fdd5a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0159-3900000000-a68f889ef6af72637885 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-c942ea9fb6d138d0a68f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0005-3900000000-bd5a6ccaae2fcd1e1c8e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9400000000-814710db66cb1c06ff5b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-e81c181482ab4d6142bb | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-1900000000-98cd36eedd83cbee513f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9400000000-a85a2665c9c820df2654 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001l-9800000000-801751b6f809bd344af1 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9200000000-598826e8034438032496 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9000000000-88ba1407b8f325ec7eec | 2021-09-24 | View Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 13872 |
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ChEMBL ID | CHEMBL3186822 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 14529 |
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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 | HMDB29652 |
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CRC / DFC (Dictionary of Food Compounds) ID | BJK43-G:BJK43-G |
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EAFUS ID | 3740 |
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Dr. Duke ID | P-CYMEN-8-OL|P-CYMENE-8-OL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00030933 |
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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 | 1197-01-9 |
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GoodScent ID | rw1004641 |
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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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citrus |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| must |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cherry |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| coumarin |
- 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.
| camphor |
- 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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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