chempirical

Diisobutyl carbonate

C9H18O3CAS 539-92-4174.24 g/mol

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OOO
Carbonate

Properties

Molecular formula
C9H18O3
Molar mass
174.24 g/mol
Exact mass
174.1256 Da
Density
0.913 g/mL (at 20 °C)
Boiling point
190 °C
logP
2.45Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
539-92-4
SMILES
CC(C)COC(=O)OCC(C)C
InChIKey
UXXXZMDJQLPQPH-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O3/c1-7(2)5-11-9(10)12-6-8(3)4/h7-8H,5-6H2,1-4H3

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Names and synonyms

4 names
  • Carbonic acid, bis(2-methylpropyl) ester
  • Carbonic acid, diisobutyl ester
  • Isobutyl carbonate
  • NSC 4009

Work with Diisobutyl carbonate

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

Isobutyl acetate110-19-058 % similar Isobutyl chloroformate543-27-158 % similar Isobutyl isovalerate589-59-356 % similar Isobutyl isobutyrate97-85-856 % similar Diisobutyl adipate141-04-854 % similar Isobutyl propionate540-42-154 % similar Propylene carbonate108-32-752 % similar (4R)-4-Methyl-1,3-dioxolan-2-one16606-55-652 % similar

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

Same formula

9-Hydroxynonanoic acid3788-56-5 Dibutyl carbonate542-52-9 tert-Butyl peroxypivalate927-07-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook