Mesaconic acid

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Molecular Formula:

C5H6O4

Molecular Weight:

130.10

CAS Number:

498-24-8

Catalog Number:

498-24-8

Product Information

Molecular Formula:

C5H6O4

Molecular Weight:

130.10

Description

Mesaconic acid is a competitive inhibitor of fumarate reduction and is used as a fire retardant.

Synonyms

2-Butenedioic acid, 2-methyl-, (2E)-; (2E)-2-Methyl-2-butenedioic acid; 2-Methylfumaric acid; Butenedioic acid, methyl-, (E)-; Fumaric acid, methyl-; Kyselina mesakonova; kyselinamesakonova; Mesaconate; (E)-Citraconic acid; Citronic acid; Methylfumaric acid; NSC 65438; trans-1-Propene-1,2-dicarboxylic acid; trans-2-Methyl-2-butenedioic acid

IUPAC Name

(E)-2-methylbut-2-enedioic acid

Canonical SMILES

CC(=CC(=O)O)C(=O)O

InChI

InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+

InChI Key

HNEGQIOMVPPMNR-NSCUHMNNSA-N

Boiling Point

336.6±25.0°C at 760 mmHg

Melting Point

204-207°C

Flash Point

Not applicable

Purity

99%

Density

1.387±0.06 g/cm3

Solubility

Soluble in DMSO (Slightly), Methanol (Slightly)

Appearance

White to Off-white Solid

Application

Dermatologic Agents

Storage

Store at 2-8°C

LogP

0.540 (est)

Computed Properties

XLogP3

-0.1

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

130.02660867 g/mol

Monoisotopic Mass

130.02660867 g/mol

Topological Polar Surface Area

74.6Å²

Heavy Atom Count

Formal Charge

Complexity

168

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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Concentration _(final)

Volume _(final)

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Mesaconic acid

Product Information

Computed Properties

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