Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:06:19 UTC |
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Update date | 2019-11-26 03:00:07 UTC |
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Primary ID | FDB004621 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Methylpentan-3-ol |
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Description | 3-methylpentan-3-ol is a member of the class of compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Thus, 3-methylpentan-3-ol is considered to be a fatty alcohol lipid molecule. 3-methylpentan-3-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-methylpentan-3-ol is a fruity, green, and leafy tasting compound and can be found in a number of food items such as green bell pepper, pepper (c. annuum), orange bell pepper, and red bell pepper, which makes 3-methylpentan-3-ol a potential biomarker for the consumption of these food products. |
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CAS Number | 77-74-7 |
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Structure | |
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Synonyms | Synonym | Source |
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3-Methyl-3-pentanol | biospider | 3-Methylpentan-3-ol | biospider | Diethyl methyl carbinol | biospider | Diethylmethylcarbinol | db_source | Methyldiaethylcarbinol | biospider | Methyldiethylcarbinol | biospider |
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Predicted Properties | |
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Chemical Formula | C6H14O |
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IUPAC name | 3-methylpentan-3-ol |
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InChI Identifier | InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3 |
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InChI Key | FRDAATYAJDYRNW-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(C)(O)CC |
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Average Molecular Weight | 102.1748 |
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Monoisotopic Molecular Weight | 102.10446507 |
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Classification |
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Description | Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Tertiary alcohols |
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Alternative Parents | |
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Substituents | - Tertiary alcohol
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Ontology | No ontology term |
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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 | Not Available | |
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Melting Point | -23.6 oC | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | 42.6 mg/mL at 25 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-05fr-9000000000-acdf9d8dda1813c8e508 | 2015-03-01 | View 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 | splash10-0f79-9700000000-0bf269c4e0a5c7655f28 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f79-9400000000-07a34056485379f67ded | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0670-9000000000-2413fd4e7726ec33a4a7 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-1900000000-bc19e4d00fc3ce67606a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-5900000000-e7fbbab0a6452628b8f7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zmr-9200000000-2c81f869f928db6e38bd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-9000000000-502ea583f4d77d86d6b1 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-6c99e4f9753a5be240a9 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-a7789222d40cd9115b6c | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-3ab02485eaffb4e83bff | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-3900000000-48d120004e51189a4942 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kai-9000000000-76bf260cbd943764c919 | 2021-10-21 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum |
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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 | 6493 |
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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 | DDD94-T:DDD94-T |
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EAFUS ID | Not Available |
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Dr. Duke ID | 3-METHYL-PENTAN-3-OL |
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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 | rw1040311 |
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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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powerful |
- 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.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| leafy |
- 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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