Butyl acetate

C₆H₁₂O₂CAS 123-86-4116.16 g/mol

Open in Covalent MOL file

Ester

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
Critical temperature: 287.9 °C (561.0 K)ChemSep
Critical pressure: 30.9 barChemSep
Acentric factor: 0.567ChemSep
Enthalpy of formation (gas): −485.60 kJ/molChemSep
Flash point: 22 °C (closed cup)
Water solubility: 14 g/L (20 °C)
logP: 1.35Crippen estimate
Polar surface area: 26.3 Å²
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, index 607-025-00-1), 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

123-86-4

SMILES

CCCCOC(C)=O

InChIKey

DKPFZGUDAPQIHT-UHFFFAOYSA-N

InChI

InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.08 (t, J = 7.0 Hz, 2H), 2.05 (s, 3H), 1.67 (quint, J = 7.0 Hz, 2H), 1.27 (sext, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 171.4, 67.7, 32.1, 20.3, 19.3, 13.7.

[M + H]+

[M + H]+ Calcd for C6H13O2 117.0910

[M + Na]+

[M + Na]+ Calcd for C6H12NaO2 139.0730

[M − H]−

[M − H]− Calcd for C6H11O2 115.0765

Elemental analysis

Anal. Calcd for C6H12O2: C, 62.04; H, 10.41.