Butyl acetate
Properties
- Molecular formula
- C6H12O2
- Molar mass
- 116.16 g/mol
- Exact mass
- 116.0837 Da
- Density
- 0.8826 g/mL (at 20 °C)
- Melting point
- −78 °C
- Boiling point
- 126.1 °C
- Flash point
- 22 °C (closed cup)
- Water solubility
- 14 g/L (20 °C)
- logP
- 1.35Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 3
Hazards
Warning
- H226 Flammable liquid and vaporFlammable liquids
- H336 May cause drowsiness or dizzinessSpecific target organ toxicity, single exposure; Narcotic effects
Harmonised EU classification (CLP Annex VI), via PubChem.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P319, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
123-86-4SMILES
CCCCOC(C)=OInChIKey
DKPFZGUDAPQIHT-UHFFFAOYSA-NInChI
InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
8 names
- Acetic acid, butyl ester
- n-Butyl acetate
- Butyl ethanoate
- 1-Butyl acetate
- Acetic acid n-butyl ester
- 1-Acetoxybutane
- NSC 9298
- NBA
Safety data sheets
One stored sheet lists this compound in section 3, matched by the CAS number 123-86-4. Each row opens the sheet with its composition and PDF.
Work with Butyl 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
Amyl acetate628-63-787 % similar
Heptyl acetate112-06-183 % similar
Octyl acetate112-14-183 % similar
Decyl acetate112-17-483 % similar
Dodecyl acetate112-66-383 % similar
Hexyl acetate142-92-783 % similar
Nonyl acetate143-13-583 % similar
Octadecyl acetate822-23-183 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds