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Butyl Benzenesulfonate
CAS: 80-44-4 | C10H14O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80-44-4
Molecular Formula:
C10H14O3S
Molecular Mass:
214.29 g/mol
Names and Synonyms:
Butyl Benzenesulfonate
Benzenesulfonic acid, butyl ester
Butyl benzenesulfonate
NSC 3215
Identifiers:
SMILES:
CCCCOS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C10H14O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
Key Properties
Boiling Point
147-149 °C @ Press: 4 Torr
CAS Common Chemistry
Density
1.15 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 | 214.29 g/mol | CAS Common Chemistry |
| 214.286 g/mol | RDKit | |
| 214.066365308 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.148 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 147-149 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OCCCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NIKBCKTWWPVAIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl benzenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.192 | RDKit |
| Molar Refractivity | 54.48780000000004 | RDKit |
