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Molecule
Dibutyl Sulfoxide
CAS: 2168-93-6 · C8H18OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2168-93-6
- Molecular Formula
- C8H18OS
- Molecular Mass
- 162.30 g/mol
Identifiers
CAS Registry Number
2168-93-6
SMILES
CCCCS(=O)CCCC
InChI Key
LOWMYOWHQMKBTM-UHFFFAOYSA-N
InChI
InChI=1S/C8H18OS/c1-3-5-7-10(9)8-6-4-2/h3-8H2,1-2H3
Names and Synonyms
- Dibutyl Sulfoxide Synonym
- Butane, 1-(butylsulfinyl)- Synonym
- Butyl sulfoxide Synonym
- Butane, 1,1′-sulfinylbis- Synonym
- 1-(Butylsulfinyl)butane Synonym
- Di-n-butyl sulfoxide Synonym
- Dibutyl sulfoxide Synonym
- 1,1′-Sulfinylbis[butane] Synonym
- n-Butyl sulfoxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.30 g/mol | CAS Common Chemistry |
| 162.29799999999997 g/mol | RDKit | |
| 162.298 g/mol | RDKit | |
| 162.291 g/mol | chempirical lib | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.92234 g/cm3 @ 40.00 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 162.107836196 g/mol | RDKit |
| Boiling Point | 106-107 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 162.30 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
