Butyl p-toluenesulfonate

C₁₁H₁₆O₃SCAS 778-28-9228.31 g/mol

Open in Covalent MOL file

Sulfonate ester

Properties

Molecular formula: C₁₁H₁₆O₃S
Molar mass: 228.31 g/mol
Exact mass: 228.0820 Da
Density: 1.1319 g/mL (at 20 °C)
Boiling point: 170–171 °C (at 10 Torr)
logP: 2.50Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 5

Hazards

Warning

H302 Harmful if swallowed63.3% of notifiers
H315 Causes skin irritation30% of notifiers
H319 Causes serious eye irritation30% of notifiers
H335 May cause respiratory irritation28.3% of notifiers

Aggregated from 60 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

778-28-9

SMILES

CCCCOS(=O)(=O)c1ccc(C)cc1

InChIKey

QYJXDIUNDMRLAO-UHFFFAOYSA-N

InChI

InChI=1S/C11H16O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.84 (d, J = 7.7 Hz, 2H), 7.39 (d, J = 7.7 Hz, 2H), 4.10 (t, J = 7.0 Hz, 2H), 2.35 (s, 3H), 1.77 (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 142.8, 137.8, 129.9, 126.9, 70.2, 31.8, 19.8, 19.3, 13.7.

[M + H]+

[M + H]+ Calcd for C11H17O3S 229.0893

[M + Na]+

[M + Na]+ Calcd for C11H16NaO3S 251.0712

[M − H]−

[M − H]− Calcd for C11H15O3S 227.0747

Elemental analysis

Anal. Calcd for C11H16O3S: C, 57.87; H, 7.06; S, 14.04.