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(±)-3-Methyl-2-oxovaleric acid

(±)-3-Methyl-2-oxovaleric acid structure

CAS No:
1460-34-0
Formula:
C6H10O3
Chemical Name:
(±)-3-Methyl-2-oxovaleric acid
Synonyms:
Pentanoic acid,3-methyl-2-oxo-;Valeric acid,3-methyl-2-oxo-;3-Methyl-2-oxopentanoic acid;α-Oxo-β-methylvaleric acid;α-Oxo-β-methyl-n-valeric acid;α-Keto-β-methylvaleric acid;α-keto-β-Methylvaleric acid;2-Oxoisoleucine;2-Oxo-3-methylvaleric acid;α-keto-β-Methyl-n-valeric acid;3-Methyl-2-oxovaleric acid;2-Oxo-3-methyl-n-valeric acid;DL-3-Ethyl-3-methylpyruvic acid;dl-3-Methyl-2-oxovaleric acid;DL-3-Methyl-2-oxopentanoic acid;DL-3-Methyl-2-oxopentanoate;2-Oxo-3-methylpentanoic acid;3-Methyl-2-ketovaleric acid;(±)-3-Methyl-2-oxovaleric acid;2-Oxo-3(RS)-methylvaleric acid;39748-49-7

Description

3-Methyl-2-oxovaleric acid is a neurotoxin, an acidogen, and a metabotoxin, and also an abnormal metabolite that arises from the incomplete breakdown of branched-chain amino acids.

White crystalline powder; slight fruity aroma

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 derives from a valeric acid. It is a conjugate acid of a 3-methyl-2-oxovalerate.

(±)-3-Methyl-2-oxovaleric acid Basic Attributes

Molecular Weight：

130.142

Exact Mass：

130.14

EC Number：

254-616-1

Characteristics

PSA：

54.37000

XLogP3：

0.17

Appearance：

Solid

Density：

1.1±0.1 g/cm3

Melting Point：

30 °C

Boiling Point：

78-80 °C @ Press: 12 Torr

Flash Point：

82.2±0.0 °C

Refractive Index：

1.438

Water Solubility：

915.5 mg/mL

Storage Conditions：

Refrigerator

Vapor Pressure：

0.239mmHg at 25°C

Collision Cross Section：

127.1 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|127.3 Å² [M-H]-

Safety Information

hazard class code：

R36/37/38

safety instructions：

S26-S36/37/39-S36

Marks：

Xi: Irritant;

Precautionary statement(s)：

P264, P280, P305+P351+P338, P33, P313

Hazard Statements：

H319

GHS Classification：

|Warning|H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]|P264, P280, P305+P351+P338, and P337+P313|Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory.

Drug Information

MeSH Entry Terms：

2-keto methylvalerate

(±)-3-Methyl-2-oxovaleric acid Use and Manufacturing

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:130.14
XLogP3:1.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:130.062994177
Monoisotopic Mass:130.062994177
Topological Polar Surface Area:54.4
Heavy Atom Count:9
Complexity:128
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of (±)-3-Methyl-2-oxovaleric acid

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Learn More Other Chemicals

(±)-3-Methyl-2-oxovaleric acid

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