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Dipentyl Disulfide
CAS: 112-51-6 | C10H22S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-51-6
Molecular Formula:
C10H22S2
Molecular Mass:
206.42 g/mol
Names and Synonyms:
Dipentyl Disulfide
Disulfide, dipentyl
Pentyl disulfide
Dipentyl disulfide
Diamyl disulfide
Bis(1-pentyl) disulfide
6,7-Dithiadodecane
n-Amyl disulfide
n-Pentanedisulfide
Di-n-amyl disulfide
Di-n-pentyl disulfide
1-(Pentyldisulfanyl)pentane
Identifiers:
SMILES:
CCCCCSSCCCCC
InChI:
InChI=1S/C10H22S2/c1-3-5-7-9-11-12-10-8-6-4-2/h3-10H2,1-2H3
Key Properties
Boiling Point
119 °C
CAS Common Chemistry
Melting Point
127-130 °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 | 206.42 g/mol | CAS Common Chemistry |
| 206.41999999999996 g/mol | RDKit | |
| 206.116292704 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9221 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 119 °C | CAS Common Chemistry |
| Canonical SMILES | S(SCCCCC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H22S2/c1-3-5-7-9-11-12-10-8-6-4-2/h3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YSQZSPCQDXHJDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-130 °C | CAS Common Chemistry |
| Name | Dipentyl disulfide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.748200000000004 | RDKit |
| Molar Refractivity | 63.96600000000005 | RDKit |
