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Molecule
Ethyl 3-Mercaptopropionate
CAS: 5466-06-8 · C5H10O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5466-06-8
- Molecular Formula
- C5H10O2S
- Molecular Mass
- 134.20 g/mol
Identifiers
CAS Registry Number
5466-06-8
SMILES
CCOC(=O)CCS
InChI Key
CJQWLNNCQIHKHP-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3
Names and Synonyms
- Ethyl 3-Mercaptopropionate Common Name
- Propanoic acid, 3-mercapto-, ethyl ester Synonym
- Propionic acid, 3-mercapto-, ethyl ester Synonym
- Ethyl 3-mercaptopropionate Synonym
- Ethyl β-mercaptopropionate Synonym
- 3-Mercaptopropanoic acid ethyl ester Synonym
- Ethyl 3-mercaptopropanoate Synonym
- 3-Mercaptopropionic acid ethyl ester Synonym
- NSC 25754 Synonym
- β-Mercaptopropionic acid ethyl ester Synonym
- EPM (thiol) Synonym
- EPM Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.20 g/mol | CAS Common Chemistry |
| 134.20000000000002 g/mol | RDKit | |
| 134.2 g/mol | RDKit | |
| 134.193 g/mol | chempirical lib | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0550 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 134.04015056 g/mol | RDKit |
| Boiling Point | 77.5 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 134.20 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O2S.
