Butyl benzenesulfonate
Properties
- Molecular formula
- C10H14O3S
- Molar mass
- 214.28 g/mol
- Exact mass
- 214.0664 Da
- Density
- 1.148 g/mL (at 25 °C)
- Boiling point
- 147–149 °C (at 4 Torr)
- logP
- 2.19Crippen estimate
- Polar surface area
- 43.4 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 5
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
80-44-4SMILES
CCCCOS(=O)(=O)c1ccccc1InChIKey
NIKBCKTWWPVAIC-UHFFFAOYSA-NInChI
InChI=1S/C10H14O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.95 (dd, J = 7.7, 1.6 Hz, 2H), 7.66 (m, J = 7.7, 1.6 Hz, 1H), 7.57 (m, J = 7.7 Hz, 2H), 4.10 (t, J = 7.0 Hz, 2H), 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 140.7, 133.5, 129.2, 127.0, 70.2, 31.8, 19.3, 13.7.[M + H]+
[M + H]+ Calcd for C10H15O3S 215.0736[M + Na]+
[M + Na]+ Calcd for C10H14NaO3S 237.0556[M − H]−
[M − H]− Calcd for C10H13O3S 213.0591Elemental analysis
Anal. Calcd for C10H14O3S: C, 56.05; H, 6.59; S, 14.96.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
2 names
- Benzenesulfonic acid, butyl ester
- NSC 3215
Work with Butyl benzenesulfonate
Similar compounds
Butyl p-toluenesulfonate778-28-971 % similar
Ethyl benzenesulfonate515-46-863 % similar
1,3-Propanediol ditosylate5469-66-954 % similar
Propargyl benzenesulfonate6165-75-949 % similar
Ethylene glycol ditosylate6315-52-249 % similar
Methyl benzenesulfonate80-18-248 % similar
N-Butylbenzenesulfonamide3622-84-247 % similar
Butyl phenyl ether1126-79-047 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.