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Propyl 4-Methylbenzenesulfonate
CAS: 599-91-7 | C10H14O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
599-91-7
Molecular Formula:
C10H14O3S
Molecular Mass:
214.29 g/mol
Names and Synonyms:
Propyl 4-Methylbenzenesulfonate
Benzenesulfonic acid, 4-methyl-, propyl ester
p-Toluenesulfonic acid, propyl ester
Propyl p-toluenesulfonate
Propyl tosylate
n-Propyl tosylate
Propyl 4-toluenesulfonate
NSC 11005
Propyl 4-methylbenzenesulfonate
Propyl p-tosylate
Identifiers:
SMILES:
CCCOS(=O)(=O)c1ccc(C)cc1
InChI:
InChI=1S/C10H14O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
Key Properties
Boiling Point
138 °C
CAS Common Chemistry
Melting Point
<-20 °C
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 | 214.29 g/mol | CAS Common Chemistry |
| 214.286 g/mol | RDKit | |
| 214.066365308 g/mol | RDKit | |
| Boiling Point | 138 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OCCC)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JTTWNTXHFYNETH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-20 °C | CAS Common Chemistry |
| Name | Propyl 4-methylbenzenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 2.1103199999999998 | RDKit |
| Molar Refractivity | 54.60780000000004 | RDKit |
