(-)-O-Acetylmandelic acid

C10H10O4CAS 51019-43-3194.19 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
97 °C
logP
1.38Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3
Stereocentres
Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 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
51019-43-3
SMILES
CC(=O)O[C@@H](C(=O)O)c1ccccc1
InChIKey
OBCUSTCTKLTMBX-SECBINFHSA-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)/t9-/m1/s1

Weigh it out

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

Names and synonyms

16 names · show all
  • Benzeneacetic acid, α-(acetyloxy)-, (αR)-
  • Benzeneacetic acid, α-(acetyloxy)-, (R)-
  • (αR)-α-(Acetyloxy)benzeneacetic acid
  • O-Acetyl-D-mandelic acid
  • (R)-O-Acetylmandelic acid
  • (R)-Mandelic acid O-acetate
  • (R)-(-)-O-Acetylmandelic acid
  • D-(-)-Acetylmandelic acid
  • O-Acetyl-(R)-mandelic acid
  • (R)-Acetylmandelic acid
  • (R)-2-Acetoxy-2-phenylacetic acid
  • D-O-Acetylmandelic acid
  • (2R)-2-Acetoxy-2-phenylacetic acid
  • (2R)-2-Acetyloxy-2-phenylacetic acid
  • (R)-(-)-α-Acetoxyphenylacetic acid
  • (2R)-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

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.

(+)-O-Acetyl-L-mandelic Acid7322-88-5Enantiomer O-Acetylmandelic acid5438-68-6Stereo not defined

Similar compounds

(+)-Methoxyphenylacetic acid26164-26-163 % similar (R)-(-)-Alpha-methoxyphenylacetic acid3966-32-363 % similar Methoxyphenylacetic acid7021-09-263 % similar 1-(Chloroformyl)benzyl acetate1638-63-762 % similar Benzoin acetate574-06-162 % 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 Hydroquinone diacetate1205-91-0 Dimethyl terephthalate120-61-6 Dimethyl phthalate131-11-3 Dimethyl isophthalate1459-93-4 Methyl 5-acetylsalicylate16475-90-4 3-Acetoxy-O-toluic acid168899-58-9

Elsewhere

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