Record Information |
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Version | 1.0 |
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Created at | 2022-09-20 16:49:20 UTC |
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Updated at | 2022-09-20 16:56:52 UTC |
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NP-MRD ID | NP0331084 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (S)-2-Methyl-1-butanol |
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Description | (S)-2-methylbutan-1-ol 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). It was first documented in 2014 (PMID: 25370918). Based on a literature review a significant number of articles have been published on (S)-2-methylbutan-1-ol (PMID: 34678998) (PMID: 29430578) (PMID: 35082058) (PMID: 33772810) (PMID: 32885824) (PMID: 32045347). |
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Structure | InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1 |
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Synonyms | Value | Source |
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(2S)-2-Methyl-1-butanol | ChEBI | (S)-(-)-2-Methyl-1-butanol | ChEBI | (S)-2-Methyl-1-butanol | ChEBI |
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Chemical Formula | C5H12O |
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Average Mass | 88.1500 Da |
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Monoisotopic Mass | 88.08882 Da |
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IUPAC Name | (2S)-2-methylbutan-1-ol |
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Traditional Name | (S)-(-)-2-methyl-1-butanol |
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CAS Registry Number | Not Available |
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SMILES | CC[C@H](C)CO |
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InChI Identifier | InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1 |
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InChI Key | QPRQEDXDYOZYLA-YFKPBYRVSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, simulated) | Ahselim | | | 2022-10-07 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, experimental) | Ahselim | | | 2022-10-07 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, simulated) | Ahselim | | | 2022-09-26 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, experimental) | Ahselim | | | 2022-09-26 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, simulated) | Ahselim | | | 2022-09-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, experimental) | Ahselim | | | 2022-09-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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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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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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General References | - Josselin L, De Clerck C, De Boevre M, Moretti A, Jijakli MH, Soyeurt H, Fauconnier ML: Volatile Organic Compounds Emitted by Aspergillus flavus Strains Producing or Not Aflatoxin B1. Toxins (Basel). 2021 Oct 6;13(10). pii: toxins13100705. doi: 10.3390/toxins13100705. [PubMed:34678998 ]
- Silva WD, Millar JG, Hanks LM, Costa CM, Leite MOG, Tonelli M, Bento JMS: Interspecific Cross-Attraction between the South American Cerambycid Beetles Cotyclytus curvatus and Megacyllene acuta is Averted by Minor Pheromone Components. J Chem Ecol. 2018 Mar;44(3):268-275. doi: 10.1007/s10886-018-0933-5. Epub 2018 Feb 12. [PubMed:29430578 ]
- Li S, Bi P, Sun N, Gao Z, Chen X, Guo J: Characterization of different non-Saccharomyces yeasts via mono-fermentation to produce polyphenol-enriched and fragrant kiwi wine. Food Microbiol. 2022 May;103:103867. doi: 10.1016/j.fm.2021.103867. Epub 2021 Jul 9. [PubMed:35082058 ]
- Zhang Q, Ma Z, Meng Q, Li D, Ding Z: Key aroma compounds and metabolic profiling of Debaryomyces hansenii L1-1-fermented Flos Sophorae. J Food Biochem. 2021 May;45(5):e13711. doi: 10.1111/jfbc.13711. Epub 2021 Mar 26. [PubMed:33772810 ]
- Lyons-Yerion CD, Barbour JD, Mongold-Diers JA, Williams CJ, Cook SP: Identification of a Male-Produced Volatile Pheromone for Phymatodes dimidiatus (Coleoptera: Cerambycidae) and Seasonal Flight Phenology of Four Phymatodes Species Endemic to the North American Intermountain West. Environ Entomol. 2020 Oct 17;49(5):1077-1087. doi: 10.1093/ee/nvaa092. [PubMed:32885824 ]
- Orban A, Hennicke F, Ruhl M: Volatilomes of Cyclocybe aegerita during different stages of monokaryotic and dikaryotic fruiting. Biol Chem. 2020 Jul 28;401(8):995-1004. doi: 10.1515/hsz-2019-0392. [PubMed:32045347 ]
- Hanks LM, Mongold-Diers JA, Mitchell RF, Zou Y, Wong JCH, Meier LR, Johnson TD, Millar JG: The Role of Minor Pheromone Components in Segregating 14 Species of Longhorned Beetles (Coleoptera: Cerambycidae) of the Subfamily Cerambycinae. J Econ Entomol. 2019 Sep 23;112(5):2236-2252. doi: 10.1093/jee/toz141. [PubMed:31136653 ]
- Nair PM, Starkey MR, Haw TJ, Liu G, Horvat JC, Morris JC, Verrills NM, Clark AR, Ammit AJ, Hansbro PM: Targeting PP2A and proteasome activity ameliorates features of allergic airway disease in mice. Allergy. 2017 Dec;72(12):1891-1903. doi: 10.1111/all.13212. Epub 2017 Jun 21. [PubMed:28543283 ]
- Sugimoto N, Forsline P, Beaudry R: Volatile profiles of members of the USDA Geneva Malus Core Collection: utility in evaluation of a hypothesized biosynthetic pathway for esters derived from 2-methylbutanoate and 2-methylbutan-1-ol. J Agric Food Chem. 2015 Feb 25;63(7):2106-16. doi: 10.1021/jf505523m. Epub 2015 Feb 16. [PubMed:25650784 ]
- Ono M, Yasuda S, Shiono Y, Furusawa C, Inaba S, Tanaka T, Ikeda T, Nohara T: A new hemiterpene glycoside from the ripe tomatoes. Nat Prod Res. 2015 Feb;29(3):262-7. doi: 10.1080/14786419.2014.974053. Epub 2014 Nov 25. [PubMed:25421719 ]
- Yu Y, Jang EB, Siderhurst MS: Differential field responses of the little fire ant, Wasmannia auropunctata (Roger), to alarm pheromone enantiomers. J Chem Ecol. 2014 Dec;40(11-12):1277-85. doi: 10.1007/s10886-014-0516-z. Epub 2014 Nov 5. [PubMed:25370918 ]
- Collison A, Li J, Pereira de Siqueira A, Zhang J, Toop HD, Morris JC, Foster PS, Mattes J: Tumor necrosis factor-related apoptosis-inducing ligand regulates hallmark features of airways remodeling in allergic airways disease. Am J Respir Cell Mol Biol. 2014 Jul;51(1):86-93. doi: 10.1165/rcmb.2013-0490OC. [PubMed:24484417 ]
- Hatchwell L, Girkin J, Dun MD, Morten M, Verrills N, Toop HD, Morris JC, Johnston SL, Foster PS, Collison A, Mattes J: Salmeterol attenuates chemotactic responses in rhinovirus-induced exacerbation of allergic airways disease by modulating protein phosphatase 2A. J Allergy Clin Immunol. 2014 Jun;133(6):1720-7. doi: 10.1016/j.jaci.2013.11.014. Epub 2014 Jan 2. [PubMed:24388637 ]
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