HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Methyl-2-oxobutanoic acid
2-Ketoisovaleric acid · 2-oxoisovaleric acid · a-Ketoisovaleric acid · 2-Oxo-3-methylbutanoic acid · α-Keto-Valine · alpha-ketoisovalerate · α-Ketoisovaleric acid · Talabostat Impurity 34
Identifiers & Physical Properties
| CAS No. | 759-05-7 |
|---|---|
| Molecular formula | C5H8O3 |
| Average molar mass | 116.11 g/mol |
| Monoisotopic mass | 116.04734411 g/mol |
| SMILES | CC(C)C(=O)C(=O)O |
| InChIKey | QHKABHOOEWYVLI-UHFFFAOYSA-N |
| PubChem CID | 49 |
| ChEMBL | CHEMBL146554 |
| ChEBI | CHEBI:16530 |
| EC No. | 212-065-4 |
| DTXSID | DTXSID6061078 |
Chemical & Physical Properties
| XLogP | 0.7 |
|---|---|
| Topological polar surface area | 54.4 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 2 |
| Heavy atoms | 8 |
| Formal charge | 0 |
| Complexity | 115 |
| Density | 1.115-1.1200.9968 |
| Solubility | Soluble in waterSoluble (in ethanol)Benzene (Slightly), Chloroform, Methanol (Slightly)400.6g/L(20 ºC) |
| Boiling point | 170.5251 °C170.5℃ |
| Melting point | 31.531.5 °C31.5℃ |
| Refractive index | 1.436-1.4461.3850 |
| Physical Description | SolidPale yellow liquidfruity aroma |
| FEMA | 3869 | 3-METHYL-2-OXOBUTANOIC ACID |
| FLAVIS Number | 08.051 | 3-Methyl-2-oxobutyric acid |
| Storage conditions | 2-8°C |
| pKa (acidity coefficient) | 2.57±0.54(Predicted) |
| Physical state | Oil |
| Color | Colourless |
| Odor | fruity |
| Odor type | fruity |
| JECFA Number | 631 |
| LogP (partition coefficient) | -0.36 |
| Substances Added to Food (formerly EAFUS) | 3-METHYL-2-OXOBUTANOIC ACID |
| CAS DataBase Reference | 759-05-7 |
| FDA UNII | 34P71D50E0 |
| EPA Substance Registry System | 2-Ketoisovaleric acid (759-05-7) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302 |
| GHS precautionary statements | P280-P305+P351+P338 |
| TSCA inventory status | TSCA listed |
| Customs code | 2918300090 |
Safety & Regulations
| GHS classification | DangerH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatory information | Butanoic acid, 3-methyl-2-oxo-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (33.3%)Skin Corr. 1B (66.7%)Eye Dam. 1 (33.3%) |
| Health effects | Chronically high levels of alpha-ketoisovaleric acid are associated with Maple Syrup Urine Disease. |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| TSCA inventory status | TSCA listed |
| Customs code | 2918300090 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H302 |
| GHS precautionary statements | P280-P305+P351+P338 |
Applications & Uses
Occurrence
Reported found in banana, bread, blue and provolone cheeses, asparagus, beer and cocoa