Showing Metabocard for 4-methylpentan-2-one (BASm0006761)
| Common Name | 4-methylpentan-2-one |
|---|---|
| Description | Methyl isobutyl ketone (MIBK) is an organic solvent. MIBK is among the top ten most popular organic solvents used in industry. MIBK is occasionally found as a volatile component of urine. MIBK in urine is considered as a biological marker of occupational exposure to this solvent. Olfactory perception is significant but adaptation may occur. The typical toxicity effects of MIBK in humans exposed at 50 to 100 ppm are mucous membrane irritation and weak effects on the central nervous system (CNS) such as headache. Visual dysfunction has been reported in workers exposed to a mixture of organic solvents containing MIBK. Memory impairment was detected in clinical observation on a 44-year-old man who had been exposed to MIBK at 100 ppm for more than 10 years. Regarding to the route of absorption, skin penetration of MIBK is substantial. (PMID: 12592578 , 17485256 , 16464817 , 5556886 ). |
| Structure | |
| Molecular Formula | C6H12O |
| Average Mass | 100.15890 |
| Monoisotopic Mass | 100.08882 |
| IUPAC Name | 4-methylpentan-2-one |
| Traditional Name | Methyl isobutyl ketone |
| CAS Registry Number | 108-10-1 |
| SMILES | CC(=O)CC(C)C |
| InChI Identifier | InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3 |
| InChI Key | NTIZESTWPVYFNL-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:82344 |
| HMDB ID | HMDB0002939 |
| State | Not Available |
| Water Solubility | 1.10e+01 g/l |
| logP | 1.31 |
| logS | -0.96 |
| pKa (Strongest Acidic) | 19.61 |
| pKa (Strongest Basic) | -7.28 |
| Hydrogen Acceptor Count | 1 |
| Hydrogen Donor Count | 0 |
| Polar Surface Area | 17.07 Ų |
| Rotatable Bond Count | 2 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 29.97 m³·mol⁻¹ |
| Polarizability | 12.05 |