(+)-O-Acetyl-L-mandelic Acid

C₁₀H₁₀O₄CAS 7322-88-5194.19 g/mol

Open in Covalent MOL file

Carboxylic acid Ester

Properties

Molecular formula: C₁₀H₁₀O₄
Molar mass: 194.19 g/mol
Exact mass: 194.0579 Da
logP: 1.38Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

7322-88-5

SMILES

CC(=O)O[C@@H](C1=CC=CC=C1)C(=O)O

InChIKey

OBCUSTCTKLTMBX-VIFPVBQESA-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-/m0/s1

Weigh it out

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

Names and synonyms

1 names

(S)-(+)-O-Acetyl-L-mandelic acid

Work with (+)-O-Acetyl-L-mandelic 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-Acetylmandelic acid51019-43-3Enantiomer 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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