(±)-Ethyl mandelate

C10H12O3CAS 4358-88-7180.20 g/mol

Open in Covalent MOL file
OOHO
AlcoholEster

Properties

Molecular formula
C10H12O3
Molar mass
180.20 g/mol
Exact mass
180.0786 Da
Melting point
35 °C
Boiling point
150 °C
logP
1.28Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P305+P354+P338, P317, P337+P317

Identifiers

CAS number
4358-88-7
SMILES
CCOC(=O)C(O)c1ccccc1
InChIKey
SAXHIDRUJXPDOD-UHFFFAOYSA-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

Weigh it out

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

Names and synonyms

15 names · show all
  • Benzeneacetic acid, α-hydroxy-, ethyl ester
  • Mandelic acid, ethyl ester
  • Ethyl mandelate
  • Ethyl phenylglycolate
  • DL-Ethyl mandelate
  • Dl-Mandelic acid ethyl ester
  • (±)-α-Hydroxybenzeneacetic acid ethyl ester
  • (±)-Mandelic acid ethyl ester
  • Ethyl hydroxy(phenyl)acetate
  • Ethyl α-hydroxyphenylacetate
  • NSC 5307
  • Ethyl 2-hydroxy-2-phenylacetate
  • Ethyl α-hydroxybenzeneacetate
  • Ethyl amygdalate
  • Ethyl 2-phenyl-2-hydroxyacetate

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 Boiling point under vacuumAt any pressure, from its normal boiling point 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.

(-)-Ethyl mandelate10606-72-1Defined stereoisomer L-(+)-Mandelic acid ethyl ester13704-09-1Defined stereoisomer (±)-Ethyl mandelate774-40-3

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook