chempirical

(±)-Methyl mandelate

C9H10O3CAS 4358-87-6166.18 g/mol

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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

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

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Names and synonyms

16 names · show all
  • 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

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

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