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Molecule
Methyl 3-(Methylthio)Propionate
CAS: 13532-18-8 · C5H10O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13532-18-8
- Molecular Formula
- C5H10O2S
- Molecular Mass
- 134.20 g/mol
Identifiers
CAS Registry Number
13532-18-8
SMILES
COC(=O)CCSC
InChI Key
DMMJVMYCBULSIS-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3
Names and Synonyms
- Methyl 3-(Methylthio)Propionate Synonym
- Propanoic acid, 3-(methylthio)-, methyl ester Synonym
- Propionic acid, 3-(methylthio)-, methyl ester Synonym
- Methyl β-methylthiopropionate Synonym
- Methyl 3-(methylthio)propionate Synonym
- 2-Methoxycarbonylethyl methyl sulfide Synonym
- Methyl 3-methylthiopropanoate Synonym
- NSC 76415 Synonym
- Methyl 3-(methylsulfanyl)propanoate 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 | 1.08 g/cm³ | CAS Common Chemistry |
| 1.075 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DMMJVMYCBULSIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-(methylthio)propionate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.9124999999999999 | RDKit |
| 0.9125 | RDKit | |
| Molar Refractivity | 35.01499999999999 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 | 69 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 134.20 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O2S.
