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Dimethylmalonic acid

Dimethylmalonic acid structure

CAS No:
595-46-0
Formula:
C5H8O4
Chemical Name:
Dimethylmalonic acid
Synonyms:
Propanedioic acid,2,2-dimethyl-;Malonic acid,dimethyl-;Propanedioic acid,dimethyl-;2,2-Dimethylpropanedioic acid;2,2-Propanedicarboxylic acid;Dimethylmalonic acid;Dimethylpropanedioic acid;NSC 836
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

Dimethylmalonic acid is a short-chain dicarboxylic acid in human serum. Dimethylmalonic acid is also a volatile organic compound detected in alveolar breath[1].

Solid

Dimethylmalonic acid is a dicarboxylic acid that is malonic acid in which both methylene hydrogens have been replaced by methyl groups. It has a role as a fatty acid synthesis inhibitor.

Dimethylmalonic acid Basic Attributes

Molecular Weight：

132.11

Exact Mass：

132.11

EC Number：

209-867-1

UNII：

55981WKX6B

NSC Number：

836

DSSTox ID：

DTXSID5060489

HScode：

29171900

Characteristics

PSA：

74.6

XLogP3：

0.4

Appearance：

Solid

Density：

1.3±0.1 g/cm3

Melting Point：

192 °C (decomp)

Boiling Point：

172-178 °C @ Press: 0.2 Torr

Flash Point：

155.6±19.7 °C

Refractive Index：

1.476

Water Solubility：

90g/L(13 ºC)

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26-S36

Marks：

Xi:Irritant

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): 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 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

2,2-dimethylmalonate

Dimethylmalonic acid Use and Manufacturing

Manufacturing Info：

Propanedioic acid, 2,2-dimethyl-: ACTIVE

Use Classification：

Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]

Computed Properties

Molecular Weight:132.11
XLogP3:0.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:132.04225873
Monoisotopic Mass:132.04225873
Topological Polar Surface Area:74.6
Heavy Atom Count:9
Complexity:131
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 595-46-0

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CAS No.: 595-46-0

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