Ethyl 4-chloro-3-hydroxybutyrate

C6H11ClO3CAS 10488-69-4166.60 g/mol

Open in Covalent MOL file
OOOHCl
AlcoholAlkyl halideEster

Properties

Molecular formula
C6H11ClO3
Molar mass
166.60 g/mol
Exact mass
166.0397 Da
Density
1.1257 g/mL (at 16 °C)
Melting point
136 °C
Boiling point
155–157 °C (at 10 Torr)
logP
0.54Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

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

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, P501

Identifiers

CAS number
10488-69-4
SMILES
CCOC(=O)CC(O)CCl
InChIKey
ZAJNMXDBJKCCAT-UHFFFAOYSA-N
InChI
InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3

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Names and synonyms

7 names
  • Butanoic acid, 4-chloro-3-hydroxy-, ethyl ester
  • Butyric acid, 4-chloro-3-hydroxy-, ethyl ester
  • Ethyl γ-chloro-β-hydroxybutyrate
  • Ethyl 4-chloro-3-hydroxybutanoate
  • 4-Chloro-3-hydroxybutanoic acid ethyl ester
  • (±)-Ethyl 4-chloro-3-hydroxybutyrate
  • 4-Chloro-3-hydroxybutyric acid ethyl ester

Work with Ethyl 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-hydroxybutanoate86728-85-0Defined stereoisomer Ethyl (R)-(+)-4-chloro-3-hydroxybutyrate90866-33-4Defined stereoisomer

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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