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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB120035 |
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Identification |
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| Name: |
isobutanol |
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| Description: | An alkyl alcohol that is propan-1-ol substituted by a methyl group at position 2. |
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Structure |
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| Synonyms: | - 1-hydroxymethylpropane
- 1-Hydroxymethylpropane
- 2-methyl-1-propanol
- 2-Methyl-1-propanol
- 2-methylpropanol
- i-Butanol
- i-Butyl alcohol
- IBA
- iso-butyl alcohol
- iso-C4H9OH
- isobutanol
- isobutyl alcohol
- Isobutylalkohol
- isopropylcarbinol
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Chemical Formula: |
C4H10O |
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| Average Molecular Weight: |
74.122 |
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| Monoisotopic Molecular
Weight: |
74.073166 |
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| InChI Key: |
ZXEKIIBDNHEJCQ-UHFFFAOYSA-N |
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| InChI: | InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 |
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| CAS
number: |
78-83-1 |
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| IUPAC Name: | 2-methylpropan-1-ol |
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Traditional IUPAC Name: |
isobutanol |
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| SMILES: | CC(C)CO |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of organic compounds known as primary alcohols. These 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 |
- primary alcohol, alkyl alcohol (CHEBI:46645)
- Fatty alcohols (LMFA05000100)
- a small molecule (ISOBUTANOL)
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Physical Properties |
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| State: |
Liquid |
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| Charge: | 0 |
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Melting point: |
-108 °C |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | -108 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 85 mg/mL at 25 °C | Not Available | | LogP | 0.76 | HANSCH,C ET AL. (1995) |
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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
Not Available |
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Spectra |
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| Spectra: |
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References |
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| References: |
- Matsuda F, Ishii J, Kondo T, Ida K, Tezuka H, Kondo A (2013)Increased isobutanol production in Saccharomyces cerevisiae by eliminating competing pathways and resolving cofactor imbalance. Microbial cell factories 12, Pubmed: 24305546
- Desai SH, Rabinovitch-Deere CA, Tashiro Y, Atsumi S (2014)Isobutanol production from cellobiose in Escherichia coli. Applied microbiology and biotechnology 98, Pubmed: 24430208
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| Synthesis Reference: |
Not Available |
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| Material Safety Data Sheet (MSDS) |
Download (PDF) |
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Links |
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| External Links: |
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