Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:20 UTC |
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Update date | 2019-11-26 03:07:32 UTC |
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Primary ID | FDB012755 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | 1-(4-Methylphenyl)ethanol |
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Description | (±)-1-(4-methylphenyl)ethanol is a member of the class of compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group (±)-1-(4-methylphenyl)ethanol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). (±)-1-(4-methylphenyl)ethanol can be found in green vegetables, which makes (±)-1-(4-methylphenyl)ethanol a potential biomarker for the consumption of this food product. |
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CAS Number | 5788-09-0 |
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Structure | |
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Synonyms | Synonym | Source |
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1-p-Tolylethanol | db_source | 4-(1-Hydroxyethyl)toluene | db_source | a,4-Dimethylbenzenemethanol, 9CI | db_source | a,4-Dimethylbenzyl alcohol, 8CI | db_source | FEMA 3139 | db_source | Methyl-p-tolylcarbinol | db_source |
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Predicted Properties | |
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Chemical Formula | C9H12O |
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IUPAC name | 1-(4-methylphenyl)ethan-1-ol |
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InChI Identifier | InChI=1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3 |
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InChI Key | JESIHYIJKKUWIS-UHFFFAOYSA-N |
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Isomeric SMILES | CC(O)C1=CC=C(C)C=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 toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. |
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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 | Toluenes |
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Direct Parent | Toluenes |
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Alternative Parents | |
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Substituents | - Toluene
- 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 | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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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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GC-MS | 1-(4-Methylphenyl)ethanol, non-derivatized, GC-MS Spectrum | splash10-006x-9500000000-cdcc4c37b1e66de2f9f1 | Spectrum | GC-MS | 1-(4-Methylphenyl)ethanol, non-derivatized, GC-MS Spectrum | splash10-014l-8900000000-e614cc10eda87347ce30 | Spectrum | GC-MS | 1-(4-Methylphenyl)ethanol, non-derivatized, GC-MS Spectrum | splash10-006x-9500000000-cdcc4c37b1e66de2f9f1 | Spectrum | GC-MS | 1-(4-Methylphenyl)ethanol, non-derivatized, GC-MS Spectrum | splash10-014l-8900000000-e614cc10eda87347ce30 | Spectrum | Predicted GC-MS | 1-(4-Methylphenyl)ethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fr6-9600000000-65e8eee1da2fc1da48ba | Spectrum | Predicted GC-MS | 1-(4-Methylphenyl)ethanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00tf-9700000000-563eb5814b1f2e36fad4 | Spectrum | Predicted GC-MS | 1-(4-Methylphenyl)ethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 1-(4-Methylphenyl)ethanol, 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-0900000000-350a4ea3174d388cb136 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-1900000000-65c0b2dc4329a5865ec2 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gbc-9800000000-138da9fe48cc3308b9f6 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-fdc59076cae06464ced8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-2900000000-82a6360531f56af5fc66 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-010cebe02356c208188e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9300000000-824d68eaf4d6849dde51 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9600000000-d0d1ec91ac30378243a0 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-86209917ba757f5ff1b9 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014l-7900000000-41d833fd09753b7d6d72 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kf-9300000000-62533269ff43ccca1f2a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002f-9000000000-4750bc730d32076265c7 | 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 | 10817 |
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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 | HKQ41-D:HKQ41-D |
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EAFUS ID | 968 |
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Dr. Duke ID | P-TOLYL-METHYLCARBINOL |
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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 | rw1031071 |
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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 | |
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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.
| hawthorn |
- 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.
| nutty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| powdery |
- 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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