chempirical

Acetoxyacetic acid

C4H6O4CAS 13831-30-6118.09 g/mol

Open in Covalent MOL file
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Carboxylic acidEster

Properties

Molecular formula
C4H6O4
Molar mass
118.09 g/mol
Exact mass
118.0266 Da
Melting point
67.5 °C
Boiling point
141–142 °C (at 12 Torr)
logP
-0.37Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
13831-30-6
SMILES
CC(=O)OCC(=O)O
InChIKey
MLXDUYUQINCFFV-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O4/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)

Weigh it out

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

Names and synonyms

11 names
  • Acetic acid, 2-(acetyloxy)-
  • Glycolic acid, acetate
  • Acetic acid, (acetyloxy)-
  • 2-(Acetyloxy)acetic acid
  • α-Acetoxyacetic acid
  • 2-Hydroxyacetic acid acetate
  • Acetylglycolic acid
  • (Acetyloxy)acetic acid
  • O-Acetylglycolic acid
  • NSC 72984
  • 2-Acetoxyacetic acid

Work with Acetoxyacetic 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

1-(Acetyloxy)-2-propanone592-20-156 % similar Diglycolic acid110-99-652 % similar Glycol diacetate111-55-752 % similar cis-1,4-Diacetoxy-2-butene25260-60-052 % similar Methoxyacetic acid625-45-652 % similar 2-(Acetyloxy)acetyl chloride13831-31-752 % similar Methallyl acetate820-71-352 % similar 1-(Acetyloxy)-3-chloro-2-propanone40235-68-548 % similar

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

Same formula

Succinic acid110-15-6 Methylmalonic acid516-05-2 Dimethyl oxalate553-90-2 Glycol diformate629-15-2 Glycerol-1,2-carbonate931-40-8

Elsewhere

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