Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:46:02 UTC |
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Update Date | 2023-02-21 17:21:25 UTC |
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HMDB ID | HMDB0031866 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Methyl-4-phenyl-2-butanol |
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Description | 2-Methyl-4-phenyl-2-butanol 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-Methyl-4-phenyl-2-butanol is a clean, fresh, and green tasting compound. Based on a literature review very few articles have been published on 2-Methyl-4-phenyl-2-butanol. |
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Structure | InChI=1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3 |
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Synonyms | Value | Source |
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1, 1-Dimethyl-3-phenyl-1-propanol | HMDB | 1,1-Dimethyl-3-phenyl-1-propanol | HMDB | 1,1-Dimethyl-3-phenylpropanol | HMDB | 1,1-Dimethyl-3-phenylpropyl alcohol | HMDB | 1-Propanol, 1,1-dimethyl-3-phenyl- (8ci) | HMDB | 2-(2-Phenylethyl)-2-propanol | HMDB | 2-Methyl-4-phenylbutan-2-ol | HMDB | 2-Phenethyl-2-propanol | HMDB | a,a-Dimethylbenzenepropanol, 9ci | HMDB | alpha,alpha-Dimethyl-benzenepropanol | HMDB | alpha,alpha-Dimethyl-gamma-phenylpropyl alcohol | HMDB | alpha,alpha-Dimethylbenzenepropanol | HMDB | Benzyl-t-butanol | HMDB | Benzyl-tert-butanol | HMDB | Dimethyl phenylethyl carbinol | HMDB | Dimethylphenethylcarbinol | HMDB | Dimethylphenylethyl carbinol | HMDB | Dimethylphenylethylcarbinol | HMDB | FEMA 3629 | HMDB | Imethyl phenyl ethyl carbinol | HMDB | Phenethyl dimethyl carbinol | HMDB | Phenylethyl dimethyl carbinol | HMDB | 2-Methyl-4-phenyl-2-butanol | MeSH |
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Chemical Formula | C11H16O |
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Average Molecular Weight | 164.2441 |
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Monoisotopic Molecular Weight | 164.120115134 |
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IUPAC Name | 2-methyl-4-phenylbutan-2-ol |
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Traditional Name | benzenepropanol, α,α-dimethyl- |
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CAS Registry Number | 103-05-9 |
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SMILES | CC(C)(O)CCC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3 |
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InChI Key | YXVSKJDFNJFXAJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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
- Tertiary 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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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 29 - 30 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - 2-Methyl-4-phenyl-2-butanol EI-B (Non-derivatized) | splash10-0537-9500000000-ad1fba1549481a617c70 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Methyl-4-phenyl-2-butanol EI-B (Non-derivatized) | splash10-0537-9500000000-ad1fba1549481a617c70 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-4-phenyl-2-butanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-9100000000-502668bce8d9ebf30477 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-4-phenyl-2-butanol GC-MS (1 TMS) - 70eV, Positive | splash10-006x-9310000000-a23babc740544f5d587f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-4-phenyl-2-butanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-4-phenyl-2-butanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 10V, Positive-QTOF | splash10-0002-1900000000-c66c402ded7d57ff65cf | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 20V, Positive-QTOF | splash10-0005-5900000000-d9db5c16acf4303033d0 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 40V, Positive-QTOF | splash10-0006-9200000000-da5a870ab17e7d868a4e | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 10V, Negative-QTOF | splash10-03di-0900000000-6dd5c45b346ed540c18d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 20V, Negative-QTOF | splash10-03dj-0900000000-e6894bcb650193222138 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 40V, Negative-QTOF | splash10-05bb-6900000000-433f8c3c423d56d760a8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 10V, Positive-QTOF | splash10-0006-9300000000-a6f86d62301cb2bafdb9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 20V, Positive-QTOF | splash10-052f-9400000000-878bc297b0d9a21edfa5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 40V, Positive-QTOF | splash10-05po-9400000000-8754588eb8cf1635d209 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 10V, Negative-QTOF | splash10-01ot-0900000000-27f03a729c731787976f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 20V, Negative-QTOF | splash10-03di-0900000000-cd4d0025ac9d554cd11b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 40V, Negative-QTOF | splash10-004i-9500000000-c8b764b2eb9379d5abde | 2021-09-23 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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