Isobutyl acetate
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
- Flash point
- 18 °C (closed cup)
- Water solubility
- 6.3 g/L (25 °C)
- logP
- 1.21Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 2
Hazards
Danger
- H225 Highly Flammable liquid and vaporFlammable liquids
Harmonised EU classification (CLP Annex VI, index 607-026-00-7[2]), via PubChem.
Precautionary statements
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501
Identifiers
CAS number
110-19-0SMILES
CC(=O)OCC(C)CInChIKey
GJRQTCIYDGXPES-UHFFFAOYSA-NInChI
InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3Weigh 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
Safety data sheets
One stored sheet lists this compound in section 3, matched by the CAS number 110-19-0. Each row opens the sheet with its composition and PDF.
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
2,2-Difluoroethylacetate1550-44-358 % similar
2-Methylbutyl acetate624-41-957 % similar
2-Ethylbutyl acetate10031-87-556 % similar
Isobutyl chloroformate543-27-154 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.