Ethyl (R)-2-hydroxy-4-phenylbutyrate

C12H16O3CAS 90315-82-5208.26 g/mol

Open in Covalent MOL file
OOHO
AlcoholEster

Properties

Molecular formula
C12H16O3
Molar mass
208.26 g/mol
Exact mass
208.1099 Da
Boiling point
120 °C (at 1 Torr)
logP
1.54Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
5
Stereocentres
Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 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
90315-82-5
SMILES
CCOC(=O)[C@H](O)CCc1ccccc1
InChIKey
ZJYKSSGYDPNKQS-LLVKDONJSA-N
InChI
InChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m1/s1

Weigh it out

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

Names and synonyms

12 names
  • Benzenebutanoic acid, α-hydroxy-, ethyl ester, (αR)-
  • Benzenebutanoic acid, α-hydroxy-, ethyl ester, (R)-
  • Ethyl (R)-2-hydroxy-4-phenylbutanoate
  • Ethyl (R)-4-phenyl-2-hydroxybutyrate
  • Ethyl 2(R)-hydroxy-4-phenylbutyrate
  • (R)-2-Hydroxy-4-phenylbutanoic acid ethyl ester
  • (R)-Ethyl 4-phenyl-2-hydroxybutanoate
  • Ethyl (2R)-2-hydroxy-4-phenylbutyrate
  • (αR)-α-Hydroxybenzenebutanoic acid ethyl ester
  • (R)-Ethyl 2-hydroxy-4-phenylbutanoic acid
  • (R)-4-Phenyl-2-hydroxybutanoic acid ethyl ester
  • (R)-Ethyl2-hydroxy-4-phenylbutanoate

Work with Ethyl (R)-2-hydroxy-4-phenylbutyrate

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.

Ethyl (S)-2-hydroxy-4-phenylbutyrate125639-64-7Enantiomer

Similar compounds

1,3-Diethyl 2-(2-phenylethyl)propanedioate6628-68-870 % similar Ethyl 2,4-diphenylbutanoate53608-81-465 % similar (S)-Ethyl 2-amino-4-phenylbutanoate hydrochloride90891-21-760 % similar 1,3-Diethyl 2-(phenylmethyl)propanedioate607-81-859 % similar (-)-Ethyl mandelate10606-72-157 % similar L-(+)-Mandelic acid ethyl ester13704-09-157 % similar (±)-Ethyl mandelate4358-88-757 % similar (±)-Ethyl mandelate774-40-357 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Phenoxyethyl isobutyrate103-60-6 4-(Pentyloxy)benzoic acid15872-41-0 2-[4-(1,1-Dimethylethyl)phenoxy]acetic acid1798-04-5 Amyl salicylate2050-08-0 Asarone2883-98-9 4-Butoxybenzeneacetic acid4547-57-3 Elemicin487-11-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook