chempirical

1,3-Diacetoxypropane

C7H12O4CAS 628-66-0160.17 g/mol

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Ester

Properties

Molecular formula
C7H12O4
Molar mass
160.17 g/mol
Exact mass
160.0736 Da
Boiling point
209.5 °C
logP
0.50Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Identifiers

CAS number
628-66-0
SMILES
CC(=O)OCCCOC(C)=O
InChIKey
DSVGICPKBRQDDX-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O4/c1-6(8)10-4-3-5-11-7(2)9/h3-5H2,1-2H3

Weigh it out

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

Names and synonyms

7 names
  • 1,3-Propanediol, 1,3-diacetate
  • 1,3-Propanediol, diacetate
  • 1,3-Propylene diacetate
  • 1,3-Propylene glycol diacetate
  • Trimethylene acetate
  • 1,3-Bis(acetyloxy)propane
  • NSC 227936

Work with 1,3-Diacetoxypropane

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Butylene glycol diacetate628-67-189 % similar Hexylene glycol diacetate6222-17-984 % similar 1,5-Diacetoxypentane6963-44-684 % similar Glycol diacetate111-55-778 % similar Butyl acetate123-86-473 % similar 3-Chloropropyl acetate628-09-170 % similar Amyl acetate628-63-770 % similar 1,8-Diacetoxy-3,6-dioxaoctane111-21-767 % similar

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

Same formula

Diethyl malonate105-53-3 Monoethyl glutarate1070-62-8 Pimelic acid111-16-0 Dimethyl glutarate1119-40-0 2-Methoxyethyl 3-oxobutanoate22502-03-0 1,3-Dimethyl 2-ethylpropanedioate26717-67-9 Poly(glyceryl methacrylate)28474-30-8 (±)-3-Methyladipic acid3058-01-3

Elsewhere

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