Butyl methanesulfonate

C₅H₁₂O₃SCAS 1912-32-9152.21 g/mol

Open in Covalent MOL file

Sulfonate ester

Properties

Molecular formula: C₅H₁₂O₃S
Molar mass: 152.21 g/mol
Exact mass: 152.0507 Da
Density: 1.1074 g/mL (at 20 °C)
Boiling point: 105–106 °C
logP: 0.76Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H319 Causes serious eye irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

1912-32-9

SMILES

CCCCOS(C)(=O)=O

InChIKey

LFLBHTZRLVHUQC-UHFFFAOYSA-N

InChI

InChI=1S/C5H12O3S/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3

Weigh it out

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

Names and synonyms

5 names

Methanesulfonic acid, butyl ester
n-Butyl methanesulfonate
Butyl mesylate
NSC 36060
Methanesulfonic acid n-butyl ester

Work with Butyl methanesulfonate

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

Busulfan55-98-173 % similar n-Butyl sulfate15507-13-854 % similar Ethyl methanesulfonate62-50-052 % similar (R,R)-1,2-Bis(methanesulfonyloxymethyl)cyclohexane186204-35-348 % similar Butyl benzenesulfonate80-44-444 % similar Dibutyl ether142-96-142 % similar Butyl p-toluenesulfonate778-28-942 % similar Sodium cetyl sulfate1120-01-041 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook