chempirical

(3R)-3-Hydroxybutyl (3R)-3-hydroxybutanoate

C8H16O4CAS 1208313-97-6176.21 g/mol

Open in Covalent MOL file
HOOOOH
AlcoholEster

Properties

Molecular formula
C8H16O4
Molar mass
176.21 g/mol
Exact mass
176.1049 Da
logP
0.07Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
1208313-97-6
SMILES
C[C@@H](O)CCOC(=O)C[C@@H](C)O
InChIKey
AOWPVIWVMWUSBD-RNFRBKRXSA-N
InChI
InChI=1S/C8H16O4/c1-6(9)3-4-12-8(11)5-7(2)10/h6-7,9-10H,3-5H2,1-2H3/t6-,7-/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • Butanoic acid, 3-hydroxy-, (3R)-3-hydroxybutyl ester, (3R)-
  • (R)-3-Hydroxybutyl (R)-3-hydroxybutyrate
  • R,S-1,3-Butanedil acetoacetate diester
  • BD-AcAc 2
  • BD-AcAc(2)

Work with (3R)-3-Hydroxybutyl (3R)-3-hydroxybutanoate

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

Similar compounds

Ethyl 3-hydroxybutyrate35608-64-165 % similar Ethyl 3-hydroxybutyrate5405-41-465 % similar (+)-Ethyl 3-hydroxybutyrate56816-01-465 % similar Methyl (+)-3-hydroxybutanoate53562-86-058 % similar β-Methyl-δ-valerolactone1121-84-255 % similar Isoamyl isovalerate659-70-153 % similar Beta-hydroxybutyric acid300-85-644 % similar L-3-Hydroxybutyric acid6168-83-844 % similar

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

Same formula

Metaldehyde108-62-3 Carbitol acetate112-15-2 2,3,5,6-Tetramethyl-1,4-dioxane-2,5-diol23147-57-1 12-Crown-4294-93-9 Ethyl diethoxyacetate6065-82-3

Elsewhere

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