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 17:44:06 UTC |
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Update Date | 2023-02-21 17:20:52 UTC |
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HMDB ID | HMDB0031568 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Methyl-1-phenyl-2-pentanol |
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Description | 4-Methyl-1-phenyl-2-pentanol 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. 4-Methyl-1-phenyl-2-pentanol is a celery, creamy, and floral tasting compound. Based on a literature review very few articles have been published on 4-Methyl-1-phenyl-2-pentanol. |
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Structure | InChI=1S/C12H18O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3 |
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Synonyms | Value | Source |
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2-Methylpropyl benzyl carbinol | HMDB | 2-Pentanol, 4-methyl-1-phenyl | HMDB | 4-Methyl-1-phenylpentan-2-ol | HMDB | a-(2-Methylpropyl)benzeneethanol, 9ci | HMDB | alpha-(2-Methylpropyl)-benzeneethanol | HMDB | alpha-(2-Methylpropyl)benzeneethanol | HMDB | alpha-Isobutyl-phenethyl alcohol | HMDB | alpha-Isobutylphenethyl alcohol | HMDB | Benzylisoamyl alcohol | HMDB | Benzylisobutylcarbinol | HMDB | FEMA 2208 | HMDB | iso-Butyl benzyl carbinol | HMDB | Isobutyl benzyl carbinol | HMDB | Isobutylbenzylcarbinol | HMDB | FEMA-2208 | MeSH, HMDB |
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Chemical Formula | C12H18O |
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Average Molecular Weight | 178.2707 |
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Monoisotopic Molecular Weight | 178.135765198 |
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IUPAC Name | 4-methyl-1-phenylpentan-2-ol |
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Traditional Name | 4-methyl-1-phenylpentan-2-ol |
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CAS Registry Number | 7779-78-4 |
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SMILES | CC(C)CC(O)CC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C12H18O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3 |
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InChI Key | IUADYGVMSDKSMB-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
- Secondary 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 | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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 - 4-Methyl-1-phenyl-2-pentanol EI-B (Non-derivatized) | splash10-0006-9000000000-546988c3bfc7f11c1acb | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 4-Methyl-1-phenyl-2-pentanol EI-B (Non-derivatized) | splash10-0006-9000000000-546988c3bfc7f11c1acb | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methyl-1-phenyl-2-pentanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100000000-a2c624314566da4ec335 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methyl-1-phenyl-2-pentanol GC-MS (1 TMS) - 70eV, Positive | splash10-0006-9210000000-a587d383152e2323ae18 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methyl-1-phenyl-2-pentanol 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 - 4-Methyl-1-phenyl-2-pentanol 10V, Positive-QTOF | splash10-03fr-1900000000-3d6cc4841c5d28f4ffae | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanol 20V, Positive-QTOF | splash10-08i3-9700000000-79c6ff0971336fc382f1 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanol 40V, Positive-QTOF | splash10-052f-9100000000-053357e76d52d027f523 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanol 10V, Negative-QTOF | splash10-004i-1900000000-dd82739459bfac9f6bc7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanol 20V, Negative-QTOF | splash10-056r-4900000000-15cca02f980a168e8a4c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanol 40V, Negative-QTOF | splash10-0a4l-9200000000-61af5e889ceefbe6504e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanol 10V, Positive-QTOF | splash10-0006-9500000000-326b4194a7cac9c6756f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanol 20V, Positive-QTOF | splash10-0006-9100000000-ae0c10862c07f29e36c8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanol 40V, Positive-QTOF | splash10-0006-9100000000-a965f1cf5a3d5c932135 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanol 10V, Negative-QTOF | splash10-004i-1900000000-b022fa2f985c4c3e9ed5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanol 20V, Negative-QTOF | splash10-0006-9400000000-5ea194f8d1394c831033 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methyl-1-phenyl-2-pentanol 40V, Negative-QTOF | splash10-0006-9000000000-5671d4c535a6553aaf0d | 2021-09-24 | 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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