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Molecule
Propyl 4-Methylbenzenesulfonate
CAS: 599-91-7 · C10H14O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 599-91-7
- Molecular Formula
- C10H14O3S
- Molecular Mass
- 214.29 g/mol
Identifiers
CAS Registry Number
599-91-7
SMILES
CCCOS(=O)(=O)c1ccc(C)cc1
InChI Key
JTTWNTXHFYNETH-UHFFFAOYSA-N
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
Names and Synonyms
- Propyl 4-Methylbenzenesulfonate Synonym
- Benzenesulfonic acid, 4-methyl-, propyl ester Synonym
- p-Toluenesulfonic acid, propyl ester Synonym
- Propyl p-toluenesulfonate Synonym
- Propyl tosylate Synonym
- n-Propyl tosylate Synonym
- Propyl 4-toluenesulfonate Synonym
- NSC 11005 Synonym
- Propyl 4-methylbenzenesulfonate Synonym
- Propyl p-tosylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.29 g/mol | CAS Common Chemistry |
| 214.286 g/mol | RDKit | |
| 214.279 g/mol | chempirical lib | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 2.1103199999999998 | RDKit |
| 2.1103 | RDKit | |
| Molar Refractivity | 54.60780000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 214.066365308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 214.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O3S.
