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Molecule
2-Ethylhexyl 3-Mercaptopropionate
CAS: 50448-95-8 · C11H22O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50448-95-8
- Molecular Formula
- C11H22O2S
- Molecular Mass
- 218.36 g/mol
Identifiers
CAS Registry Number
50448-95-8
SMILES
CCCCC(CC)COC(=O)CCS
InChI Key
SUODCTNNAKSRHB-UHFFFAOYSA-N
InChI
InChI=1S/C11H22O2S/c1-3-5-6-10(4-2)9-13-11(12)7-8-14/h10,14H,3-9H2,1-2H3
Names and Synonyms
- 2-Ethylhexyl 3-Mercaptopropionate Synonym
- Propanoic acid, 3-mercapto-, 2-ethylhexyl ester Synonym
- 2-Ethylhexyl 3-mercaptopropionate Synonym
- 2-Ethylhexyl β-mercaptopropionate Synonym
- 3-Mercaptopropionic acid 2-ethylhexyl ester Synonym
- β-Mercaptopropionic acid 2-ethylhexyl ester Synonym
- 2-Ethylhexyl 3-mercaptopropanoate Synonym
- BMPA-2EH Synonym
- 2-Ethylhexyl 3-sulfanylpropanoate Synonym
- 2-Ethylhexyl beta-mercaptopropionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.36 g/mol | CAS Common Chemistry |
| 218.36199999999997 g/mol | RDKit | |
| 218.362 g/mol | RDKit | |
| 218.355 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC(CC)CCCC)CCS | CAS Common Chemistry |
| InChI | InChI=1S/C11H22O2S/c1-3-5-6-10(4-2)9-13-11(12)7-8-14/h10,14H,3-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SUODCTNNAKSRHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethylhexyl 3-mercaptopropionate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.0659000000000023 | RDKit |
| 3.0659 | RDKit | |
| Molar Refractivity | 62.73500000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 218.134050944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 218.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H22O2S.
