Butyl methanesulfonate

C5H12O3SCAS 1912-32-9152.21 g/mol

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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 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

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
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.10 (t, J = 7.0 Hz, 2H), 2.95 (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 70.2, 33.2, 31.8, 19.3, 13.7.
[M + H]+
[M + H]+ Calcd for C5H13O3S 153.0580
[M + Na]+
[M + Na]+ Calcd for C5H12NaO3S 175.0399
[M − H]−
[M − H]− Calcd for C5H11O3S 151.0434
Elemental analysis
Anal. Calcd for C5H12O3S: C, 39.46; H, 7.95; S, 21.06.

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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

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