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Molecule
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
Identifiers
CAS Registry Number
778-28-9
SMILES
CCCCOS(=O)(=O)c1ccc(C)cc1
InChI Key
QYJXDIUNDMRLAO-UHFFFAOYSA-N
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
Names and Synonyms
- Butyl P-Toluenesulfonate Common Name
- Benzenesulfonic acid, 4-methyl-, butyl ester Synonym
- p-Toluenesulfonic acid, butyl ester Synonym
- Butyl p-toluenesulfonate Synonym
- Butyl p-methylbenzenesulfonate Synonym
- Butyl 4-toluenesulfonate Synonym
- n-Butyl tosylate Synonym
- n-Butyl p-toluenesulfonate Synonym
- NSC 6190 Synonym
- 4-Methylbenzenesulfonic acid butyl ester Synonym
- Toluene-4-sulfonic acid butyl ester Synonym
- Butyl 4-methylbenzenesulfonate Synonym
- Butyl p-tosylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.31 g/mol | CAS Common Chemistry |
| 228.313 g/mol | RDKit | |
| 228.306 g/mol | chempirical lib | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1319 g/cm3 @ 20 °C | 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 |
| 43.37 Ų | RDKit | |
| LogP | 2.500420000000001 | RDKit |
| 2.5004 | RDKit | |
| Molar Refractivity | 59.224800000000045 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 228.082015372 g/mol | RDKit |
| Boiling Point | 170-171 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 228.31 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
