(+-)-Methyl mandelate

C9H10O3CAS 4358-87-6166.18 g/mol

Open in Covalent MOL file
OOHO
AlcoholEster

Properties

Molecular formula
C9H10O3
Molar mass
166.18 g/mol
Exact mass
166.0630 Da
Density
1.1284 g/mL (at 70 °C)
Melting point
58 °C
Boiling point
100–104 °C (at 1 Torr)
logP
0.89Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
4358-87-6
SMILES
COC(=O)C(O)c1ccccc1
InChIKey
ITATYELQCJRCCK-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3

Weigh it out

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

Names and synonyms

17 names · show all
  • (±)-Methyl mandelate
  • Benzeneacetic acid, α-hydroxy-, methyl ester
  • Mandelic acid, methyl ester, DL-
  • Benzeneacetic acid, α-hydroxy-, methyl ester, (±)-
  • Methyl DL-mandelate
  • Methyl (RS)-α-hydroxybenzeneacetate
  • (±)-Mandelic acid methyl ester
  • Methyl (±)-α-hydroxyphenylacetate
  • Methyl mandelate
  • Methyl 2-hydroxy-2-phenylacetate
  • Methyl phenylglycolate
  • Methyl α-hydroxyphenylacetate
  • Methyl (hydroxy)(phenyl)acetate
  • α-Hydroxybenzeneacetic acid methyl ester
  • Methyl 2-hydroxy-2-phenylethanoate
  • NSC 6539
  • 2-Hydroxy-2-phenylethanoic acid methyl ester

Work with (+-)-Methyl mandelate

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.

Methyl (2S)-2-hydroxy-2-phenylacetate21210-43-5Defined stereoisomer Methyl (R)-(-)-mandelate20698-91-3Defined stereoisomer

Similar compounds

Methyl alpha-phenylbenzeneacetate3469-00-965 % similar (-)-Ethyl mandelate10606-72-163 % similar L-(+)-Mandelic acid ethyl ester13704-09-163 % similar (±)-Ethyl mandelate4358-88-763 % similar (±)-Ethyl mandelate774-40-363 % similar Phenylacetylcarbinol1798-60-359 % similar Benzyl (2S)-hydroxy(phenyl)acetate62173-99-358 % similar Benzyl (2R)-hydroxy(phenyl)acetate97415-09-358 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2',4'-Dihydroxy-3'-methylacetophenone10139-84-1 (4-Methoxyphenyl)acetic acid104-01-8 Ethyl salicylate118-61-6 Veratraldehyde120-14-9 Ethylparaben120-47-8 Ethylvanillin121-32-4 Methyl anisate121-98-2 2-Ethoxybenzoic acid134-11-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook