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Dibutyl Sulfoxide
CAS: 2168-93-6 | C8H18OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2168-93-6
Molecular Formula:
C8H18OS
Molecular Mass:
162.30 g/mol
Names and Synonyms:
Dibutyl Sulfoxide
Butane, 1-(butylsulfinyl)-
Butyl sulfoxide
Butane, 1,1′-sulfinylbis-
1-(Butylsulfinyl)butane
Di-n-butyl sulfoxide
Dibutyl sulfoxide
1,1′-Sulfinylbis[butane]
n-Butyl sulfoxide
Identifiers:
SMILES:
CCCCS(=O)CCCC
InChI:
InChI=1S/C8H18OS/c1-3-5-7-10(9)8-6-4-2/h3-8H2,1-2H3
Key Properties
Boiling Point
106-107 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
32.6 °C
CAS Common Chemistry
Density
0.92 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 | 162.30 g/mol | CAS Common Chemistry |
| 162.29799999999997 g/mol | RDKit | |
| 162.107836196 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.92234 g/cm3 @ Temp: 40.00 °C | CAS Common Chemistry | |
| Boiling Point | 106-107 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18OS/c1-3-5-7-10(9)8-6-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LOWMYOWHQMKBTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32.6 °C | CAS Common Chemistry |
| Name | Dibutyl sulfoxide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.3353 | RDKit |
| Molar Refractivity | 47.69240000000003 | RDKit |
