Acetonedicarboxylic acid

C5H6O5CAS 542-05-2146.10 g/mol

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OHOOOOH
Carboxylic acidKetone

Properties

Molecular formula
C5H6O5
Molar mass
146.10 g/mol
Exact mass
146.0215 Da
Melting point
138 °C (decomposes)
logP
-0.50Crippen estimate
Polar surface area
91.7 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 15 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
542-05-2
SMILES
O=C(O)CC(=O)CC(=O)O
InChIKey
OXTNCQMOKLOUAM-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)

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

Names and synonyms

11 names
  • Pentanedioic acid, 3-oxo-
  • Glutaric acid, 3-oxo-
  • Glutaric acid, β-oxo-
  • 3-Oxopentanedioic acid
  • s-Acetonedicarboxylic acid
  • β-Ketoglutaric acid
  • 3-Oxoglutaric acid
  • Acetone-1,3-dicarboxylic acid
  • 1,3-Dicarboxyacetone
  • β-Oxoglutaric acid
  • 3-Ketoglutaric acid

Reactions

Work with Acetonedicarboxylic 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

Similar compounds

β-Ketoadipic acid689-31-670 % similar Malonic acid141-82-269 % similar Succinic acid110-15-650 % similar Oxaloacetic acid328-42-748 % similar 3-Fluoropropanoic acid461-56-345 % similar Glutaric acid110-94-145 % similar Adipic acid124-04-945 % similar Polyglycolide26124-68-545 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

α-Ketoglutaric acid328-50-7

Elsewhere

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