chempirical

O-Acetylmandelic acid

C10H10O4CAS 5438-68-6194.19 g/mol

Open in Covalent MOL file
OOOOH
Carboxylic acidEster

Properties

Molecular formula
C10H10O4
Molar mass
194.19 g/mol
Exact mass
194.0579 Da
Melting point
80 °C
logP
1.38Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Identifiers

CAS number
5438-68-6
SMILES
CC(=O)OC(C(=O)O)c1ccccc1
InChIKey
OBCUSTCTKLTMBX-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)

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

Names and synonyms

11 names
  • Benzeneacetic acid, α-(acetyloxy)-
  • Mandelic acid, acetate
  • α-(Acetyloxy)benzeneacetic acid
  • Acetoxyphenylacetic acid
  • 2-Acetoxy-2-phenylacetic acid
  • Phenyl-α-acetoxyacetic acid
  • α-Acetoxyphenylacetic acid
  • DL-O-Acetylmandelic acid
  • NSC 14369
  • (±)-O-Acetylmandelic acid
  • 2-(Acetyloxy)-2-phenylacetic acid

Work with O-Acetylmandelic 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

(-)-O-Acetylmandelic acid51019-43-3100 % similar (+)-Methoxyphenylacetic acid26164-26-163 % similar (-)-Methoxyphenylacetic acid3966-32-363 % similar Methoxyphenylacetic acid7021-09-263 % similar O-Acetylmandeloyl chloride1638-63-762 % similar Phenylmethanediol diacetate581-55-559 % similar 1-Phenylethyl acetate93-92-556 % similar Rel-(3R,4S)-3-(acetyloxy)-4-phenyl-2-azetidinone133066-59-852 % similar

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

Same formula

1,3-Dihydroxybenzene diacetate108-58-7 Ferulic acid1135-24-6 1,4-Diacetoxybenzene1205-91-0 Dimethyl terephthalate120-61-6 Dimethyl phthalate131-11-3 Dimethyl isophthalate1459-93-4 Methyl 5-acetylsalicylate16475-90-4 Kakuol18607-90-4

Elsewhere

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