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Ethyl Mercaptoacetate
CAS: 623-51-8 | C4H8O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-51-8
Molecular Formula:
C4H8O2S
Molecular Mass:
120.17 g/mol
Names and Synonyms:
Ethyl Mercaptoacetate
Acetic acid, 2-mercapto-, ethyl ester
Acetic acid, mercapto-, ethyl ester
Ethyl thioglycolate
Ethyl mercaptoacetate
Ethyl 2-mercaptoacetate
Ethyl α-mercaptoacetate
Mercaptoacetic acid ethyl ester
Thioglycolic acid ethyl ester
2-Mercaptoacetic acid ethyl ester
Ethoxycarbonylmethanethiol
Ethylthiomethyl acetate
NSC 8834
Sulfanylacetic acid ethyl ester
Ethyl 2-sulfanylacetate
Ethyl sulfanylacetate
Identifiers:
SMILES:
CCOC(=O)CS
InChI:
InChI=1S/C4H8O2S/c1-2-6-4(5)3-7/h7H,2-3H2,1H3
Key Properties
Boiling Point
157 °C
CAS Common Chemistry
Density
1.15 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 | 120.17 g/mol | CAS Common Chemistry |
| 120.17299999999999 g/mol | RDKit | |
| 120.024500496 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.148 g/cm3 @ Temp: 26 °C | CAS Common Chemistry | |
| Boiling Point | 157 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CS | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2S/c1-2-6-4(5)3-7/h7H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PVBRSNZAOAJRKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl mercaptoacetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.4793 | RDKit |
| Molar Refractivity | 30.48599999999999 | RDKit |
