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2-(Ethylsulfonyl)Ethanol
CAS: 513-12-2 | C4H10O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
513-12-2
Molecular Formula:
C4H10O3S
Molecular Mass:
138.19 g/mol
Names and Synonyms:
2-(Ethylsulfonyl)Ethanol
2-Hydroxyethyl ethyl sulfone
Ethanol, 2-(ethylsulfonyl)-
2-(Ethylsulfonyl)ethanol
Ethylsulfonylethyl alcohol
NSC 60543
2-(Ethanesulfonyl)ethan-1-ol
Identifiers:
SMILES:
CCS(=O)(=O)CCO
InChI:
InChI=1S/C4H10O3S/c1-2-8(6,7)4-3-5/h5H,2-4H2,1H3
Key Properties
Boiling Point
153 °C
CAS Common Chemistry
Melting Point
46 °C
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 | 138.19 g/mol | CAS Common Chemistry |
| 138.18800000000002 g/mol | RDKit | |
| 138.03506518 g/mol | RDKit | |
| Boiling Point | 153 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(CC)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O3S/c1-2-8(6,7)4-3-5/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LJNDRJPZYNGSKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46 °C | CAS Common Chemistry |
| Name | 2-(Ethylsulfonyl)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | -0.5866 | RDKit |
| Molar Refractivity | 31.413599999999988 | RDKit |
