(+)-Ethyl 3-hydroxybutyrate

C6H12O3CAS 56816-01-4132.16 g/mol

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OOOH
AlcoholEster

Properties

Molecular formula
C6H12O3
Molar mass
132.16 g/mol
Exact mass
132.0786 Da
Boiling point
70 °C (at 11 Torr)
logP
0.32Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
56816-01-4
SMILES
CCOC(=O)C[C@H](C)O
InChIKey
OMSUIQOIVADKIM-YFKPBYRVSA-N
InChI
InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1

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Names and synonyms

13 names · show all
  • Butanoic acid, 3-hydroxy-, ethyl ester, (3S)-
  • Butanoic acid, 3-hydroxy-, ethyl ester, (S)-
  • Ethyl (+)-3-hydroxybutanoate
  • (S)-(+)-Ethyl 3-hydroxybutyrate
  • Ethyl (S)-3-hydroxybutanoate
  • (S)-3-Hydroxybutanoic acid ethyl ester
  • Ethyl (S)-3-hydroxybutyrate
  • Ethyl (S)-(+)-β-hydroxybutyrate
  • (S)-(+)-Ethyl 3-hydroxybutanoate
  • (S)-3-Hydroxybutyric acid ethyl ester
  • (S)-(+)-3-Hydroxy-n-butyrate ethyl ester
  • (S)-Ethyl 3-hydroxybutyrate
  • (3S)-3-Hydroxybutyric acid ethyl ester

Work with (+)-Ethyl 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 (3R)-3-hydroxybutanoate24915-95-5Enantiomer Ethyl 3-hydroxybutyrate35608-64-1Stereo not defined Ethyl 3-hydroxybutyrate5405-41-4Stereo not defined

Similar compounds

Diethyl 3-hydroxyglutarate32328-03-366 % similar (3R)-3-Hydroxybutyl (3R)-3-hydroxybutanoate1208313-97-665 % similar Ethyl isovalerate108-64-562 % similar Methyl (-)-3-hydroxybutyrate3976-69-060 % similar Methyl (+)-3-hydroxybutanoate53562-86-060 % similar Diethyl L-malate691-84-958 % similar Ethyl 3-methylpentanoate5870-68-856 % similar Ethyl 4-chloro-3-hydroxybutyrate10488-69-456 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Solketal100-79-8 2,5-Bis[hydroxymethyl]tetrahydrofuran104-80-3 tert-Butyl peroxyacetate107-71-1 Propylene glycol methyl ether acetate108-65-6 2-Ethoxyethyl acetate111-15-9 Glyceryl allyl ether123-34-2 Paraldehyde123-63-7 tert-Butoxy acetic acid13211-32-0

Elsewhere

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