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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 Weight:
134.20000000000002 g/mol
Names and Synonyms:
Ethyl 3-Mercaptopropionate
EPM
EPM (thiol)
β-Mercaptopropionic acid ethyl ester
NSC 25754
3-Mercaptopropionic acid ethyl ester
Ethyl 3-mercaptopropanoate
3-Mercaptopropanoic acid ethyl ester
Ethyl β-mercaptopropionate
Ethyl 3-mercaptopropionate
Propionic acid, 3-mercapto-, ethyl ester
Propanoic acid, 3-mercapto-, ethyl ester
Identifiers:
SMILES:
CCOC(=O)CCS
InChI:
InChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 134.20 g/mol | Legacy Database |
| density | 1.06 g/cm³ | Legacy Database |
| cas-boiling-point | 77.5 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OCC)CCS None | Legacy Database |
| cas-density | 1.0550 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CJQWLNNCQIHKHP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ethyl 3-mercaptopropionate None | Legacy Database |
| LogP | 0.8694 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.20000000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.04015056 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.102999999999994 | RDKit |
