Back to Search
Ethyl 3-Mercaptopropionate
CAS: 5466-06-8 | C5H10O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5466-06-8
Molecular Formula:
C5H10O2S
Molecular Mass:
134.20 g/mol
Names and Synonyms:
Ethyl 3-Mercaptopropionate
Propanoic acid, 3-mercapto-, ethyl ester
Propionic acid, 3-mercapto-, ethyl ester
Ethyl 3-mercaptopropionate
Ethyl β-mercaptopropionate
3-Mercaptopropanoic acid ethyl ester
Ethyl 3-mercaptopropanoate
3-Mercaptopropionic acid ethyl ester
NSC 25754
β-Mercaptopropionic acid ethyl ester
EPM (thiol)
EPM
Identifiers:
SMILES:
CCOC(=O)CCS
InChI:
InChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3
Key Properties
Boiling Point
77.5 °C @ Press: 20 Torr
CAS Common Chemistry
Density
1.06 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 | 134.20 g/mol | CAS Common Chemistry |
| 134.20000000000002 g/mol | RDKit | |
| 134.04015056 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0550 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 77.5 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCS | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CJQWLNNCQIHKHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-mercaptopropionate | 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 | 26.3 Ų | RDKit |
| LogP | 0.8694 | RDKit |
| Molar Refractivity | 35.102999999999994 | RDKit |
