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2,4-Dimethylsulfolane
CAS: 1003-78-7 | C6H12O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1003-78-7
Molecular Formula:
C6H12O2S
Molecular Mass:
148.23 g/mol
Names and Synonyms:
2,4-Dimethylsulfolane
Thiophene, tetrahydro-2,4-dimethyl-, 1,1-dioxide
2,4-Dimethylsulfolane
2,4-Dimethyltetramethylene sulfone
NSC 60703
2,4-Dimethyl-tetrahydro-thiophene 1,1-dioxide
2,4-Dimethyl-1λ6-thiolane-1,1-dione
2,4-Dimethylthiolane 1,1-dioxide
Identifiers:
SMILES:
CC1CC(C)S(=O)(=O)C1
InChI:
InChI=1S/C6H12O2S/c1-5-3-6(2)9(7,8)4-5/h5-6H,3-4H2,1-2H3
Key Properties
Boiling Point
281 °C
CAS Common Chemistry
Melting Point
-3 °C
CAS Common Chemistry
Density
1.14 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 | 148.23 g/mol | CAS Common Chemistry |
| 148.22699999999998 g/mol | RDKit | |
| 148.055800624 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1362 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 281 °C | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)CC(C)CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2S/c1-5-3-6(2)9(7,8)4-5/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WKFQMDFSDQFAIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -3 °C | CAS Common Chemistry |
| Name | 2,4-Dimethylsulfolane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.8295 | RDKit |
| Molar Refractivity | 37.0298 | RDKit |
