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Acetic Acid, 2-(Methylsulfonyl)-, Ethyl Ester
CAS: 4455-15-6 | C5H10O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4455-15-6
Molecular Formula:
C5H10O4S
Molecular Mass:
166.20 g/mol
Names and Synonyms:
Acetic Acid, 2-(Methylsulfonyl)-, Ethyl Ester
Acetic acid, 2-(methylsulfonyl)-, ethyl ester
Acetic acid, (methylsulfonyl)-, ethyl ester
Ethyl (methylsulfonyl)acetate
(Methylsulfonyl)acetic acid ethyl ester
Ethyl 2-methylsulfonylacetate
Ethyl methanesulfonylacetate
NSC 227886
Ethyl 2-(methanesulfonyl)acetate
Identifiers:
SMILES:
CCOC(=O)CS(C)(=O)=O
InChI:
InChI=1S/C5H10O4S/c1-3-9-5(6)4-10(2,7)8/h3-4H2,1-2H3
Key Properties
Boiling Point
122 °C @ Press: 0.8 Torr
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 | 166.20 g/mol | CAS Common Chemistry |
| 166.19799999999998 g/mol | RDKit | |
| 166.0299798 g/mol | RDKit | |
| Boiling Point | 122 °C @ Press: 0.8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CS(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O4S/c1-3-9-5(6)4-10(2,7)8/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OCCWQCYBCZADCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetic acid, 2-(methylsulfonyl)-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| LogP | -0.4058999999999999 | RDKit |
| Molar Refractivity | 36.3438 | RDKit |
