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2-Oxobutanoic acid

2-Oxobutanoic acid structure

CAS No:
600-18-0
Formula:
C4H6O3
Chemical Name:
2-Oxobutanoic acid
Synonyms:
Butanoic acid,2-oxo-;Butyric acid,2-oxo-;2-Oxobutanoic acid;Propionylformic acid;α-Oxobutyric acid;α-Oxo-n-butyric acid;2-Oxobutyric acid;α-Ketobutyric acid;2-Ketobutyric acid;α-keto-n-Butyric acid;3-Methylpyruvic acid;2-Oxo-n-butyric acid;2-Ketobutanoic acid;NSC 60533;α-Oxobutanoic acid
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

2-Oxobutanoic acid is a product in the enzymatic cleavage of cystathionine.

Solid

2-oxobutanoic acid is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of butanoic acid. It is a 2-oxo monocarboxylic acid and a short-chain fatty acid. It derives from a butyric acid. It is a conjugate acid of a 2-oxobutanoate.

2-Oxobutanoic acid Basic Attributes

Molecular Weight：

102.09

Exact Mass：

102.09

EC Number：

209-986-9

UNII：

B92RB6HY1A

NSC Number：

60533

DSSTox ID：

DTXSID9060524

HScode：

2918300090

Characteristics

PSA：

54.37000

XLogP3：

-0.71

Appearance：

Solid

Density：

1.2±0.1 g/cm3

Melting Point：

33 °C

Boiling Point：

74-78 °C @ Press: 25 Torr

Flash Point：

179 °F

Refractive Index：

1.427

Water Solubility：

H2O: soluble 0.1g/mL, clear

Storage Conditions：

−20°C

Safety Information

Packing level：

III

Hazard category：

Transport codes：

1759

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36/37/39-36

Marks：

Precautionary statement(s)：

P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (97.69%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 1472 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

2-ketobutyrate

2-Oxobutanoic acid Use and Manufacturing

Uses

A substrate for the determination of lactate dehydrogenase isoenzymes.

Manufacturing Info：

Butanoic acid, 2-oxo-: ACTIVE

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:102.09
XLogP3:0.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:102.031694049
Monoisotopic Mass:102.031694049
Topological Polar Surface Area:54.4
Heavy Atom Count:7
Complexity:95.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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