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1,1′-Sulfonylbis[Butane]
CAS: 598-04-9 | C8H18O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-04-9
Molecular Formula:
C8H18O2S
Molecular Mass:
178.30 g/mol
Names and Synonyms:
1,1′-Sulfonylbis[Butane]
Butane, 1,1′-sulfonylbis-
Butyl sulfone
1,1′-Sulfonylbis[butane]
Dibutyl sulfone
Di-n-butyl sulfone
n-Butyl sulfone
NSC 2116
1-Butylsulfonyl-butane
1-Butylsulfonylbutane
Identifiers:
SMILES:
CCCCS(=O)(=O)CCCC
InChI:
InChI=1S/C8H18O2S/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3
Key Properties
Boiling Point
291 °C
CAS Common Chemistry
Melting Point
45 °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 | 178.30 g/mol | CAS Common Chemistry |
| 178.29699999999994 g/mol | RDKit | |
| 178.102750816 g/mol | RDKit | |
| Boiling Point | 291 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O2S/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AIDFJGKWTOULTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45 °C | CAS Common Chemistry |
| Name | 1,1′-Sulfonylbis[butane] | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.0014000000000003 | RDKit |
| Molar Refractivity | 48.469800000000035 | RDKit |
