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

Weigh it out

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

Names and synonyms

12 names

Benzenesulfonic acid, 4-methyl-, butyl ester
p-Toluenesulfonic acid, butyl ester
Butyl p-methylbenzenesulfonate
Butyl 4-toluenesulfonate
n-Butyl tosylate
n-Butyl p-toluenesulfonate
NSC 6190
4-Methylbenzenesulfonic acid butyl ester
Toluene-4-sulfonic acid butyl ester
Butyl 4-methylbenzenesulfonate
Butyl p-tosylate
Butyl-p-toluenesulfonate

Reactions

n-BUTYL p-TOLUENESULFONATE (p-Toluenesulfonic acid, butyl ester)product

Work with Butyl p-toluenesulfonate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Propyl 4-methylbenzenesulfonate599-91-781 % similar 1,3-Propanediol ditosylate5469-66-981 % similar Ethylene glycol ditosylate6315-52-274 % similar Butyl benzenesulfonate80-44-471 % similar Triethylene glycol ditosylate19249-03-768 % similar 2,2′-Oxybis(ethyl tosylate)7460-82-468 % similar Ethyl p-toluenesulfonate80-40-065 % similar 2-Methoxyethyl p-toluenesulfonate17178-10-864 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook