CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | White crystalline powder; slight fruity aroma |
|---|---|
| Solubility | Soluble in water |
| Collision Cross Section | 127.1 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)] |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. |
COMPUTED DESCRIPTORS
| Molecular Weight | 130.14 g/mol |
|---|---|
| XLogP3 | 1.1 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 130.062994177 g/mol |
| Monoisotopic Mass | 130.062994177 g/mol |
| Topological Polar Surface Area | 54.4 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 128 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
3-methyl-2-oxovaleric acid is a 2-oxo monocarboxylic acid that is valeric acid carrying oxo- and methyl substituents at C-2 and C-3, respectively. An alpha-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. Used as a clinical marker for maple syrup urine disease (MSUD). It has a role as a human metabolite. It is a 2-oxo monocarboxylic acid and a branched-chain keto acid. It is functionally related to a valeric acid. It is a conjugate acid of a 3-methyl-2-oxovalerate.