| Record Information |
|---|
| Version |
3.5 |
| Creation Date |
2007-04-12 14:13:40 -0600 |
| Update Date |
2013-05-29 13:42:33 -0600 |
| HMDB ID |
HMDB06006 |
| Secondary Accession Numbers |
None |
| Metabolite Identification |
|---|
| Common Name |
Isobutanol |
| Description |
Isobutanol is an aliphatic alcohol. Isobutanol is a colorless, flammable, organic compound with a characteristic smell. Isobutanol is widely used in industry, as a solvent in chemical reactions, as well as being a useful starting material for organic synthesis. Isobutanol is a flammable liquid that should be stored and used in well-ventilated areas. It is moderately irritating to the skin and greatly irritating to the eyes, mucous membranes and respiratory tract. Exposure to high concentrations of its vapour can cause temporary narcosis. Isobutanol is occasionally found as a volatile component of urine and arises from gut microbial metabolism. Isobutanol is used as one of the markers to measure occupational exposure to a mixture of solvents. Aliphatic alcohols levels increase in both diabetes mellitus and insulin-dependent diabetes patients. (PMID: 5556886  , 2477620 , 9143482 , 7627316 , 2288731 ). |
| Structure |
Download:
MOL |
SDF |
SMILES |
InChI
Display:
2D Structure |
3D Structure
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| Synonyms |
- 1-Hydroxymethylpropane
- 2-Methyl propanol
- 2-Methyl-1-propanol
- 2-Methyl-1-propanyl alcohol
- 2-Methylpropan-1-ol
- 2-MethylpropanoI
- 2-Methylpropanol
- 2-Methylpropanol-1
- 2-Methylpropyl alcohol
- Alcool isobutylique
- I-Butanol
- I-Butyl alcohol
- IBA
- Iso-butyl alcohol
- Isobutanol
- Isobutyl alcohol
- Isopropyl carbitol
- Isopropylcarbinol
- Methyl-2 propanol-1
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| Chemical Formula |
C4H10O |
| Average Molecular Weight |
74.1216 |
| Monoisotopic Molecular Weight |
74.073164942 |
| IUPAC Name |
2-methylpropan-1-ol |
| Traditional IUPAC Name |
isobutanol |
| CAS Registry Number |
78-83-1 |
| SMILES |
CC(C)CO |
| InChI Identifier |
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 |
| InChI Key |
ZXEKIIBDNHEJCQ-UHFFFAOYSA-N |
| Chemical Taxonomy |
|---|
| Kingdom |
Organic Compounds |
| Super Class |
Aliphatic Acyclic Compounds |
| Class |
Alcohols and Polyols |
| Sub Class |
Primary Alcohols |
| Other Descriptors |
- Aliphatic Acyclic Compounds
- Fatty alcohols(Lipidmaps)
- a small molecule(Cyc)
- alkyl alcohol(ChEBI)
- primary alcohol(ChEBI)
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| Substituents |
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| Direct Parent |
Primary Alcohols |
| Ontology |
|---|
| Status |
Expected and Not Quantified |
| Origin |
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| Biofunction |
Not Available
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| Application |
Not Available
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| Cellular locations |
Not Available
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| Physical Properties |
|---|
| State |
Liquid |
| Experimental Properties |
| Property |
Value |
Reference |
| 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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| Spectra |
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Not Available
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| Biological Properties |
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| Cellular Locations |
Not Available
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| Biofluid Locations |
Not Available
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| Tissue Location |
Not Available
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| Pathways |
Not Available
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| Normal Concentrations |
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Not Available |
| Abnormal Concentrations |
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Not Available |
| Associated Disorders and Diseases |
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| Disease References |
None |
| Associated OMIM IDs |
None |
| External Links |
|---|
| DrugBank ID |
Not Available |
| DrugBank Metabolite ID |
Not Available |
| Phenol Explorer Compound ID |
Not Available |
| Phenol Explorer Metabolite ID |
Not Available |
| FoodDB ID |
FDB003274 |
| KNApSAcK ID |
Not Available |
| Chemspider ID |
6312 |
| KEGG Compound ID |
C14710 |
| BioCyc ID |
ISOBUTANOL |
| BiGG ID |
Not Available |
| Wikipedia Link |
http://en.wikipedia.org/wiki/Isobutanol |
| NuGOwiki Link |
HMDB06006 |
| Metagene Link |
HMDB06006 |
| METLIN ID |
Not Available |
| PubChem Compound |
6560 |
| PDB ID |
Not Available |
| ChEBI ID |
46645 |
| References |
|---|
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Download (PDF)
|
| General References |
- Zlatkis A, Liebich HM: Profile of volatile metabolites in human urine. Clin Chem. 1971 Jul;17(7):592-4.
Pubmed: 5556886
- Inglik N, Rudenko BA, Kakhnovskii IM, Koroleva TV: [Gas chromatographic study of the composition of the volatile components of the urine in normal subjects and patients with diabetes mellitus]. Lab Delo. 1989;(8):24-7.
Pubmed: 2477620
- Kruszewski FH, Walker TL, DiPasquale LC: Evaluation of a human corneal epithelial cell line as an in vitro model for assessing ocular irritation. Fundam Appl Toxicol. 1997 Apr;36(2):130-40.
Pubmed: 9143482
- Norback D, Bjornsson E, Janson C, Widstrom J, Boman G: Asthmatic symptoms and volatile organic compounds, formaldehyde, and carbon dioxide in dwellings. Occup Environ Med. 1995 Jun;52(6):388-95.
Pubmed: 7627316
- Bilzer N, Schmutte P, Jehs M, Penners BM: [Kinetics of aliphatic alcohols (methanol, propanol-1 and isobutanol) in the presence of alcohol in the human body]. Blutalkohol. 1990 Nov;27(6):385-409.
Pubmed: 2288731
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| Name: |
Klotho
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| Reactions: |
Not Available
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| Gene Name: |
KL |
| Uniprot ID: |
Q9UEF7 |
| Protein Sequence: |
FASTA |
| Gene Sequence: |
FASTA |
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