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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:
DL-3-METHYL-2-OXOVALERIC ACID;METHYLETHYLPYRUVIC ACID;(3S)-3-methyl-2-oxo-pentanoic acid;alpha-keto-beta-methyl-valerate;2-KETO-3-METHYL-N-PENTANOIC ACID;2-KETO-3-METHYLVALERIC ACID;3-METHYL-2-OXO-N-PENTANOIC ACID;3-METHYL-2-OXOVALERIC ACID

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：

130.14

Exact Mass：

130.14

EC Number：

215-955-0

Color/Form：

White to Light yellow

HScode：

2918300090

Characteristics

PSA：

54.37000

XLogP3：

0.17

Appearance：

Solid

Density：

1.087±0.06 g/cm3(Predicted)

Melting Point：

42°C

Boiling Point：

84 °C / 18mmHg

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

PKA：

2.65±0.54(Predicted)

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]-

Critical Temperature & Pressure：

Refrigerator

Safety Information

wgk germany：

WGK 3

hazard class code：

safety instructions：

26-36/37/39-36

Marks：

Xi: Irritant;

Precautionary statement(s)：

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

Hazard Statements：

36/37/38-36

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

Uses

3-Methyl-2-oxovaleric acid is a degradation product from Isoleucine. 3-Methyl-2-oxovaleric acid is a biomarker of mustard airway diseases (MADs) and uric acid stone[1][2].

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
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3-METHYL-2-OXOVALERIC ACID

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