Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-19 01:33:16 UTC |
---|
Update Date | 2016-11-09 01:09:16 UTC |
---|
Accession Number | CHEM004043 |
---|
Identification |
---|
Common Name | Isobutyl alcohol |
---|
Class | Small Molecule |
---|
Description | An alkyl alcohol that is propan-1-ol substituted by a methyl group at position 2. |
---|
Contaminant Sources | - Clean Air Act Chemicals
- EAFUS Chemicals
- FooDB Chemicals
- HMDB Contaminants - Feces
- HPV EPA Chemicals
- OECD HPV Chemicals
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
|
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
1-Hydroxymethylpropane | ChEBI | 2-Methyl-1-propanol | ChEBI | 2-Methylpropanol | ChEBI | I-butanol | ChEBI | I-butyl alcohol | ChEBI | IBA | ChEBI | Iso-butyl alcohol | ChEBI | Iso-C4H9OH | ChEBI | Isobutyl alcohol | ChEBI | Isobutylalkohol | ChEBI | Isopropylcarbinol | ChEBI | 2-Methyl propanol | HMDB | 2-Methyl-1-propanyl alcohol | HMDB | 2-Methylpropan-1-ol | HMDB | 2-MethylpropanoI | HMDB | 2-Methylpropanol-1 | HMDB | 2-Methylpropyl alcohol | HMDB | Alcool isobutylique | HMDB | Isopropyl carbitol | HMDB | Methyl-2 propanol-1 | HMDB | Isobutyl alcohol, aluminum salt | MeSH, HMDB | Isobutyl alcohol, sodium salt | MeSH, HMDB | Isobutyl alcohol, titanium (+4) salt | MeSH, HMDB | Isobutanol | MeSH |
|
---|
Chemical Formula | C4H10O |
---|
Average Molecular Mass | 74.122 g/mol |
---|
Monoisotopic Mass | 74.073 g/mol |
---|
CAS Registry Number | 78-83-1 |
---|
IUPAC Name | 2-methylpropan-1-ol |
---|
Traditional Name | isobutanol |
---|
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 |
---|
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). |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Alcohols and polyols |
---|
Direct Parent | Primary alcohols |
---|
Alternative Parents | |
---|
Substituents | - Hydrocarbon derivative
- Primary alcohol
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | splash10-0006-9000000000-c81d9b093b562948ccc2 | View in MoNA |
---|
GC-MS | GC-MS Spectrum - EI-B | splash10-0006-9000000000-7f721031d45407da0ffa | View in MoNA |
---|
GC-MS | GC-MS Spectrum - EI-B | splash10-0006-9000000000-8f50f8925987fafa9f6e | View in MoNA |
---|
GC-MS | GC-MS Spectrum - EI-B | splash10-0006-9000000000-a022508915e78517db51 | View in MoNA |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) | splash10-0fnl-9300000000-9cc13c092f82e7caebed | View in MoNA |
---|
GC-MS | GC-MS Spectrum - EI-B | splash10-0006-9000000000-7f721031d45407da0ffa | View in MoNA |
---|
GC-MS | GC-MS Spectrum - EI-B | splash10-0006-9000000000-8f50f8925987fafa9f6e | View in MoNA |
---|
GC-MS | GC-MS Spectrum - EI-B | splash10-0006-9000000000-a022508915e78517db51 | View in MoNA |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | Not Available |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | Not Available |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056r-9000000000-51f6abf0e4afb219bd9d | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-5c3b0b379d64147f0e14 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-aed2ffb2e0c694af93ea | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-4648efd7a78339de7e6c | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-5d4c9a7c73ad8673a5e5 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-9000000000-c25bee7b5f5bbb13555b | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-93c1347da9e7b93b1d4b | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-ecfc77b9101748cfda5b | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-27a65778ea4120a1bdbc | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-4745be1f2771d5de1ace | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-484b0e56f4502be3a0d3 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-9000000000-737dc8aa570b134872af | View in MoNA |
---|
MS | Mass Spectrum (Electron Ionization) | splash10-0006-9000000000-df76ec6cf6a8bfca3cf4 | View in MoNA |
---|
1D NMR | 1H NMR Spectrum | Not Available |
---|
1D NMR | 13C NMR Spectrum | Not Available |
---|
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB0006006 |
---|
FooDB ID | FDB003274 |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | C00050470 |
---|
BiGG ID | Not Available |
---|
BioCyc ID | ISOBUTANOL |
---|
METLIN ID | Not Available |
---|
PDB ID | Not Available |
---|
Wikipedia Link | Isobutanol |
---|
Chemspider ID | 6312 |
---|
ChEBI ID | 46645 |
---|
PubChem Compound ID | 6560 |
---|
Kegg Compound ID | C14710 |
---|
YMDB ID | YMDB00573 |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | 1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24305546 | 2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24430208 | 3. Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. | 4. Zlatkis A, Liebich HM: Profile of volatile metabolites in human urine. Clin Chem. 1971 Jul;17(7):592-4. | 5. 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. | 6. 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. | 7. 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. | 8. 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. | 9. Evenepoel P, Meijers BK, Bammens BR, Verbeke K: Uremic toxins originating from colonic microbial metabolism. Kidney Int Suppl. 2009 Dec;(114):S12-9. doi: 10.1038/ki.2009.402. |
|
---|