chempirical

1,3-Butylene glycol diacetate

C8H14O4CAS 1117-31-3174.20 g/mol

Open in Covalent MOL file
OOOO
Ester

Properties

Molecular formula
C8H14O4
Molar mass
174.20 g/mol
Exact mass
174.0892 Da
Density
1.029 g/mL (at 20 °C)
Boiling point
89 °C (at 10 Torr)
logP
0.89Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Identifiers

CAS number
1117-31-3
SMILES
CC(=O)OCCC(C)OC(C)=O
InChIKey
MPAGVACEWQNVQO-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4/c1-6(12-8(3)10)4-5-11-7(2)9/h6H,4-5H2,1-3H3

Weigh it out

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

Names and synonyms

9 names
  • CELTOL 1,3-BGDA
  • 1,3-Butanediol, 1,3-diacetate
  • 1,3-Butanediol, diacetate
  • 1,3-Butylene diacetate
  • 1,3-Diacetoxybutane
  • (±)-1,3-Diacetoxybutane
  • NSC 67338
  • 1,3-Butanediyl diacetate
  • 1,3-BGDA

Work with 1,3-Butylene glycol diacetate

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

3-Methoxybutyl acetate4435-53-470 % similar Propylene glycol diacetate623-84-766 % similar Isoamyl acetate123-92-262 % similar sec-Butyl acetate105-46-457 % similar 4-Methyl-2-pentyl acetate108-84-955 % similar Glycol diacetate111-55-754 % similar Propylene glycol methyl ether acetate108-65-653 % similar 1,3-Diacetoxypropane628-66-050 % similar

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

Same formula

2,3-Diacetoxybutane1114-92-7 (E)-Ethyl 4,4-dimethoxybut-2-enoate114736-25-3 Diethyl succinate123-25-1 1,4-Bis(2-hydroxyethoxy)-2-butyne1606-85-5 Glycol diglycidyl ether2224-15-9 1-(1,1-Dimethylethyl) 3-methyl propanedioate42726-73-8 Suberic acid505-48-6 Dimethyl isosorbide5306-85-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook