Ethyl (R)-(+)-4-chloro-3-hydroxybutyrate

C₆H₁₁ClO₃CAS 90866-33-4166.60 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Ester

Properties

Molecular formula: C₆H₁₁ClO₃
Molar mass: 166.60 g/mol
Exact mass: 166.0397 Da
logP: 0.54Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 4
Stereocentres: Rin SMILES atom order

Hazards

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

Identifiers

CAS number

90866-33-4

SMILES

CCOC(=O)C[C@H](CCl)O

InChIKey

ZAJNMXDBJKCCAT-RXMQYKEDSA-N

InChI

InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m1/s1

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Names and synonyms

1 names

4-Chloro-3-hydroxybutyric acid ethyl ester, (3R)-

Work with Ethyl (R)-(+)-4-chloro-3-hydroxybutyrate

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 (3S)-4-chloro-3-hydroxybutanoate86728-85-0Enantiomer Ethyl 4-chloro-3-hydroxybutyrate10488-69-4Stereo not defined

Similar compounds

Diethyl 3-hydroxyglutarate32328-03-376 % similar (±)-Ethyl 3-hydroxyhexanoate2305-25-165 % similar Ethyl (3S)-4-bromo-3-hydroxybutanoate95537-36-365 % similar (R)-4-Chloro-3-hydroxybutyric acid methyl ester88496-70-264 % similar Ethyl (3R)-4-cyano-3-hydroxybutanoate141942-85-061 % similar Ethyl (3S)-4-cyano-3-hydroxybutanoate312745-91-861 % similar Ethyl (3R)-3-hydroxybutanoate24915-95-556 % similar Ethyl 3-hydroxybutyrate35608-64-156 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl 2-(2-chloroethoxy)acetate17229-14-0 1-Chloroethyl 1-methylethyl carbonate98298-66-9

Elsewhere

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