(-)-Ethyl mandelate

C10H12O3CAS 10606-72-1180.20 g/mol

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OOHO
AlcoholEster

Properties

Molecular formula
C10H12O3
Molar mass
180.20 g/mol
Exact mass
180.0786 Da
Boiling point
101–103 °C (at 2 Torr)
logP
1.28Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3
Stereocentres
Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
10606-72-1
SMILES
CCOC(=O)[C@H](O)c1ccccc1
InChIKey
SAXHIDRUJXPDOD-SECBINFHSA-N
InChI
InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3/t9-/m1/s1

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Names and synonyms

15 names · show all
  • Benzeneacetic acid, α-hydroxy-, ethyl ester, (αR)-
  • Mandelic acid, ethyl ester, (R)-
  • Benzeneacetic acid, α-hydroxy-, ethyl ester, (R)-
  • (R)-(-)-Ethyl mandelate
  • D-(-)-Ethyl mandelate
  • Ethyl (R)-mandelate
  • Ethyl (R)-α-hydroxybenzeneacetate
  • (-)-α-Hydroxybenzeneacetic acid ethyl ester
  • D-(-)-Mandelic acid ethyl ester
  • (-)-Mandelic acid ethyl ester
  • (R)-(-)-Mandelic acid ethyl ester
  • (αR)-α-Hydroxybenzeneacetic acid ethyl ester
  • (R)-α-Hydroxybenzeneacetic acid ethyl ester
  • (R)-Ethyl (hydroxy)(phenyl)acetate
  • Ethyl (R)-2-hydroxy-2-phenylacetate

Work with (-)-Ethyl 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.

L-(+)-Mandelic acid ethyl ester13704-09-1Enantiomer (±)-Ethyl mandelate4358-88-7Stereo not defined (±)-Ethyl mandelate774-40-3Stereo not defined

Similar compounds

Diethyl phenylmalonate83-13-668 % similar Benzyl (2S)-hydroxy(phenyl)acetate62173-99-367 % similar Benzyl (2R)-hydroxy(phenyl)acetate97415-09-367 % similar Ethyl α-chlorobenzeneacetate4773-33-564 % similar Methyl (R)-(-)-mandelate20698-91-363 % similar Methyl (2S)-2-hydroxy-2-phenylacetate21210-43-563 % similar (+-)-Methyl mandelate4358-87-663 % similar Ethyl α-bromobenzeneacetate2882-19-162 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(R)-(+)-2-Benzyloxypropionic acid100836-85-9 Anisyl acetate104-21-2 3-(3-Methoxyphenyl)propionic acid10516-71-9 3-Ethoxy-4-methoxybenzaldehyde1131-52-8 3,4-Dimethoxyacetophenone1131-62-0 2',5'-Dimethoxyacetophenone1201-38-3 4-Ethoxy-3-methoxybenzaldehyde120-25-2 4-(1-Methylethoxy)benzoic acid13205-46-4

Elsewhere

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