Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 18:25:49 UTC |
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Update Date | 2023-02-21 17:23:30 UTC |
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HMDB ID | HMDB0033676 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (±)-3-Methyl-1-pentanol |
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Description | (±)-3-Methyl-1-pentanol, also known as 3-ethylbutanol or 3-methyl-(+/-)-1-pentanol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). (±)-3-Methyl-1-pentanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, (±)-3-Methyl-1-pentanol is considered to be a fatty alcohol lipid molecule. (±)-3-Methyl-1-pentanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. (±)-3-Methyl-1-pentanol is a cocoa, cognac, and fruity tasting compound. (±)-3-Methyl-1-pentanol has been detected, but not quantified, in cornmints. |
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Structure | InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3 |
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Synonyms | Value | Source |
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3-Ethylbutanol | ChEBI | 2-Ethyl-4-butanol | HMDB | 3-Ethyl-1-butanol | HMDB | 3-Methyl-(.+/-.)-1-pentanol | HMDB | 3-Methyl-1-pentanol | HMDB | 3-Methylpentan-1-ol | HMDB | 3-Methylpentanol | HMDB |
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Chemical Formula | C6H14O |
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Average Molecular Weight | 102.1748 |
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Monoisotopic Molecular Weight | 102.10446507 |
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IUPAC Name | 3-methylpentan-1-ol |
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Traditional Name | 3-methyl-1-pentanol |
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CAS Registry Number | 20281-83-8 |
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SMILES | CCC(C)CCO |
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InChI Identifier | InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3 |
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InChI Key | IWTBVKIGCDZRPL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). |
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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 | Primary alcohols |
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Alternative Parents | |
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Substituents | - Hydrocarbon derivative
- Primary alcohol
- 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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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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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 - (±)-3-Methyl-1-pentanol EI-B (Non-derivatized) | splash10-0a4l-9000000000-e5f5d1e7ec88b62b64cb | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (±)-3-Methyl-1-pentanol EI-B (Non-derivatized) | splash10-0a4l-9000000000-23b0c8a98b639e229c8a | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (±)-3-Methyl-1-pentanol EI-B (Non-derivatized) | splash10-0a4l-9000000000-36ef332a1a165815accb | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (±)-3-Methyl-1-pentanol EI-B (Non-derivatized) | splash10-0a4l-9000000000-e5f5d1e7ec88b62b64cb | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (±)-3-Methyl-1-pentanol EI-B (Non-derivatized) | splash10-0a4l-9000000000-23b0c8a98b639e229c8a | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (±)-3-Methyl-1-pentanol EI-B (Non-derivatized) | splash10-0a4l-9000000000-36ef332a1a165815accb | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-3-Methyl-1-pentanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6r-9000000000-c39489df62ff2f126cac | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-3-Methyl-1-pentanol GC-MS (1 TMS) - 70eV, Positive | splash10-0pk9-9500000000-dec6f5904aa86e1d151e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-3-Methyl-1-pentanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-3-Methyl-1-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 - (±)-3-Methyl-1-pentanol 10V, Positive-QTOF | splash10-0f79-9600000000-575cd472dcd3abb8444e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-3-Methyl-1-pentanol 20V, Positive-QTOF | splash10-000i-9200000000-6424196dd2bfecaf076a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-3-Methyl-1-pentanol 40V, Positive-QTOF | splash10-0a4i-9000000000-4f8a71d2e110d724c584 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-3-Methyl-1-pentanol 10V, Negative-QTOF | splash10-0udi-5900000000-a912ba3330461cdae417 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-3-Methyl-1-pentanol 20V, Negative-QTOF | splash10-0fk9-9400000000-5321abee9dd560085ceb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-3-Methyl-1-pentanol 40V, Negative-QTOF | splash10-0ac0-9000000000-581579b748feaffe9001 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-3-Methyl-1-pentanol 10V, Negative-QTOF | splash10-0udi-0900000000-3ab02485eaffb4e83bff | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-3-Methyl-1-pentanol 20V, Negative-QTOF | splash10-0udi-3900000000-7e863f8d55bf3ad02909 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-3-Methyl-1-pentanol 40V, Negative-QTOF | splash10-0006-9000000000-782427878cd74e2a75a7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-3-Methyl-1-pentanol 10V, Positive-QTOF | splash10-0a4r-9000000000-9efb759aea38e25e7b06 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-3-Methyl-1-pentanol 20V, Positive-QTOF | splash10-0a4i-9000000000-9ab1fcd9edba8359d4d9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-3-Methyl-1-pentanol 40V, Positive-QTOF | splash10-0a4l-9000000000-3f04271eec170d06813d | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | 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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Disease References | Autism |
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- De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
| Pervasive developmental disorder not otherwise specified |
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- De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
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