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2-Ethylhexyl 3-Mercaptopropionate
CAS: 50448-95-8 | C11H22O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50448-95-8
Molecular Formula:
C11H22O2S
Molecular Mass:
218.36 g/mol
Names and Synonyms:
2-Ethylhexyl 3-Mercaptopropionate
Propanoic acid, 3-mercapto-, 2-ethylhexyl ester
2-Ethylhexyl 3-mercaptopropionate
2-Ethylhexyl β-mercaptopropionate
3-Mercaptopropionic acid 2-ethylhexyl ester
β-Mercaptopropionic acid 2-ethylhexyl ester
2-Ethylhexyl 3-mercaptopropanoate
BMPA-2EH
2-Ethylhexyl 3-sulfanylpropanoate
2-Ethylhexyl beta-mercaptopropionate
Identifiers:
SMILES:
CCCCC(CC)COC(=O)CCS
InChI:
InChI=1S/C11H22O2S/c1-3-5-6-10(4-2)9-13-11(12)7-8-14/h10,14H,3-9H2,1-2H3
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 | 218.36 g/mol | CAS Common Chemistry |
| 218.36199999999997 g/mol | RDKit | |
| 218.134050944 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 62.73500000000005 | RDKit |
