chempirical

Isobutyl acetate

C6H12O2CAS 110-19-0116.16 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C6H12O2
Molar mass
116.16 g/mol
Exact mass
116.0837 Da
Density
0.8712 g/mL (at 20 °C)
Melting point
−98.8 °C
Boiling point
116.5 °C
logP
1.21Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
110-19-0
SMILES
CC(=O)OCC(C)C
InChIKey
GJRQTCIYDGXPES-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3

Weigh it out

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

Names and synonyms

5 names
  • Acetic acid, 2-methylpropyl ester
  • Acetic acid, isobutyl ester
  • β-Methylpropyl ethanoate
  • 2-Methylpropyl acetate
  • NSC 8035

Work with Isobutyl acetate

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

Isoamyl acetate123-92-262 % similar Propylene glycol diacetate623-84-759 % similar Diisobutyl carbonate539-92-458 % similar Triacetin102-76-158 % similar 2-Methylbutyl acetate624-41-957 % similar 2-Ethylbutyl acetate10031-87-556 % similar Isobutyl chloroformate543-27-154 % similar 1,3-Diacetoxy-2-(acetoxymethoxy)propane86357-13-354 % similar

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

Same formula

2-(Hydroxymethyl)tetrahydropyran100-72-1 3-Methylpentanoic acid105-43-1 sec-Butyl acetate105-46-4 Ethyl butyrate105-54-4 Propyl propanoate106-36-5 3,3-Dimethylbutanoic acid1070-83-3 Isoamyl formate110-45-2 2-Methyl-2-pentanol-4-one123-42-2

Elsewhere

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