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Molecule
Butyl Disulfide
CAS: 629-45-8 · C8H18S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 629-45-8
- Molecular Formula
- C8H18S2
- Molecular Mass
- 178.37 g/mol
Identifiers
CAS Registry Number
629-45-8
SMILES
CCCCSSCCCC
InChI Key
CUDSBWGCGSUXDB-UHFFFAOYSA-N
InChI
InChI=1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3
Names and Synonyms
- Butyl Disulfide Common Name
- Disulfide, dibutyl Synonym
- Butyl disulfide Synonym
- Dibutyl disulfide Synonym
- Di-n-butyl disulfide Synonym
- 5,6-Dithiadecane Synonym
- n-Butyl disulfide Synonym
- NSC 36626 Synonym
- 1,2-Dibutyldisulfane Synonym
- 1-(Butyldisulfanyl)butane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.37 g/mol | CAS Common Chemistry |
| 178.36599999999996 g/mol | RDKit | |
| 178.366 g/mol | RDKit | |
| 178.352 g/mol | chempirical lib | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.930 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 117 °C | CAS Common Chemistry |
| Canonical SMILES | S(SCCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CUDSBWGCGSUXDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94.04 °C | CAS Common Chemistry |
| Name | Butyl disulfide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.9680000000000026 | RDKit |
| 3.968 | RDKit | |
| Molar Refractivity | 54.73200000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 178.084992576 g/mol | RDKit |
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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MW = 178.37 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18S2.
