Ethyl (S)-2-hydroxy-4-phenylbutyrate
Properties
- Molecular formula
- C12H16O3
- Molar mass
- 208.26 g/mol
- Exact mass
- 208.1099 Da
- logP
- 1.54Crippen estimate
- Polar surface area
- 46.5 Ų
- H-bond donors / acceptors
- 1 / 3
- Rotatable bonds
- 5
- Stereocentres
- Sin SMILES atom order
Hazards
Warning
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation100% of notifiers
Aggregated from the 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
125639-64-7SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)OInChIKey
ZJYKSSGYDPNKQS-NSHDSACASA-NInChI
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-/m0/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 names
- Ethyl 2-hydroxy-4-phenylbutyrate, (2S)-
Work with Ethyl (S)-2-hydroxy-4-phenylbutyrate
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.
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.