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Citraconic acid

Citraconic acid structure

CAS No:
498-23-7
Formula:
C5H6O4
Chemical Name:
Citraconic acid
Synonyms:
2-Butenedioic acid,2-methyl-,(2Z)-;Citraconic acid;2-Butenedioic acid,2-methyl-,(Z)-;(2Z)-2-Methyl-2-butenedioic acid;Methylmaleic acid;(Z)-2-Methyl-2-butenedioic acid;2-Methylmaleic acid;855122-60-0
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

Citraconic acid belongs to the class of organic compounds known as methyl-branched fatty acids.

Solid

Citraconic acid is a dicarboxylic acid consisting of maleic acid having a methyl substituent at the 2-position. It has a role as a human metabolite. It is a dicarboxylic acid and a lipid. It derives from a maleic acid. It is a conjugate acid of a citraconate(2-).|Citraconic acid is one of the isomeric dicarboxylic acids produced by the distillation of citric acid, or as metabolites by microorganisms, cis-CH3-C(CO2H)=CHCO2H; the trans-isomer is mesaconic acid.

Citraconic acid Basic Attributes

Molecular Weight：

130.09900

Exact Mass：

130.10

EC Number：

207-858-7|231-014-7

UNII：

0RQ6CXO9KD

HScode：

2917190090

Characteristics

PSA：

74.60000

XLogP3：

0.10190

Appearance：

Solid

Density：

1,62 g/cm3

Melting Point：

93.5 °C

Boiling Point：

170-175 °C

Water Solubility：

FREELY SOLUBLE

Toxicity：

LD50 in rats, mice (mg/kg): 1320, 2260 orally (Jenner)

Collision Cross Section：

118.2 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|118.6 Å² [M-H]-

Safety Information

Packing level：

III

Hazard category：

6.1(b)

Transport codes：

2811

wgk germany：

hazard class code：

R22;R36/37/38

safety instructions：

S36-S37/39-S26

RTECS Number：

GE6650000

Marks：

Xn:Harmful;

Hazard Statements：

H302

Drug Information

MeSH：

Drugs used to treat or prevent skin disorders or for the routine care of skin. (See all compounds classified as Dermatologic Agents.)

MeSH Entry Terms：

(E)-2-methyl-2-butenedioic acid

Citraconic acid Use and Manufacturing

Uses

Citraconic acid is used in synthetic or copolymer oils, in treating metals for adhesion of polyolefins, and in thermoplastics.

Use Classification：

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

Computed Properties

Molecular Weight:130.10
XLogP3:-0.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:130.02660867
Monoisotopic Mass:130.02660867
Topological Polar Surface Area:74.6
Heavy Atom Count:9
Complexity:168
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Recommended Suppliers of Citraconic acid

Creasyn Finechem(Tianjin) Co., Ltd. Contact Supplier

CN
3 YRS

Business licensed

Trader Supplier of N,N'-Dimethylethylenediamine

2-Methylmaleic Acid

CAS No.: 498-23-7

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