Back to Search
Butyl P-Toluenesulfonate
CAS: 778-28-9 | C11H16O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
778-28-9
Molecular Formula:
C11H16O3S
Molecular Mass:
228.31 g/mol
Names and Synonyms:
Butyl P-Toluenesulfonate
Benzenesulfonic acid, 4-methyl-, butyl ester
p-Toluenesulfonic acid, butyl ester
Butyl p-toluenesulfonate
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
Identifiers:
SMILES:
CCCCOS(=O)(=O)c1ccc(C)cc1
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
Key Properties
Boiling Point
170-171 °C @ Press: 10 Torr
CAS Common Chemistry
Density
1.13 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.31 g/mol | CAS Common Chemistry |
| 228.313 g/mol | RDKit | |
| 228.082015372 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1319 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 170-171 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OCCCC)C1=CC=C(C=C1)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=QYJXDIUNDMRLAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl p-toluenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 2.500420000000001 | RDKit |
| Molar Refractivity | 59.224800000000045 | RDKit |
