chempirical

2-Methylsuccinic acid

C5H8O4CAS 498-21-5132.11 g/mol

Open in Covalent MOL file
OOHOHO
Carboxylic acid

Properties

Molecular formula
C5H8O4
Molar mass
132.11 g/mol
Exact mass
132.0423 Da
Density
1.4105 g/mL
Melting point
117.5 °C
Boiling point
102–106 °C (at 12 Torr)
Water solubility
≥ 100 g/L (22.2 °C)
logP
0.18Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
498-21-5
SMILES
CC(CC(=O)O)C(=O)O
InChIKey
WXUAQHNMJWJLTG-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

17 names · show all
  • (±)-Methylsuccinic acid
  • Butanedioic acid, 2-methyl-
  • Succinic acid, methyl-
  • Pyrotartaric acid
  • Butanedioic acid, methyl-
  • 2-Methylbutanedioic acid
  • 1,2-Propanedicarboxylic acid
  • Methylsuccinic acid
  • Methylbutanedioic acid
  • DL-α-Methylsuccinic acid
  • DL-Methylsuccinic acid
  • DL-Methylbutanedioic acid
  • R,S-2-Methylbutanedioic acid
  • (±)-α-Methylsuccinic acid
  • (±)-2-Methylsuccinic acid
  • 2-Methylbutane-1,4-dioic acid
  • NSC 5276

Reactions

Work with 2-Methylsuccinic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(+)-Methylsuccinic acid3641-51-8Defined stereoisomer (S)-(-)-Methylsuccinic acid2174-58-5Defined stereoisomer

Similar compounds

2-Methylglutaric acid18069-17-564 % similar 3-Methylbutanoic acid503-74-260 % similar Beta-aminoisobutyric acid10569-72-959 % similar 3-Aminoisobutyric acid144-90-159 % similar 1,2,3,4-Butanetetracarboxylic acid1703-58-858 % similar Propane-1,2,3-tricarboxylic acid99-14-958 % similar D-Aspartic acid1783-96-657 % similar Polyaspartic acid25608-40-657 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Monoethyl malonate1071-46-1 Dimethyl malonate108-59-8 Glutaric acid110-94-1 2-Deoxy-D-ribono-1,4-lactone34371-14-7 Monomethyl succinate3878-55-5 Dimethylmalonic acid595-46-0

Elsewhere

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