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2-Ethylhexyl Thioglycolate
CAS: 7659-86-1 | C10H20O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7659-86-1
Molecular Formula:
C10H20O2S
Molecular Mass:
204.34 g/mol
Names and Synonyms:
2-Ethylhexyl Thioglycolate
Acetic acid, 2-mercapto-, 2-ethylhexyl ester
Acetic acid, mercapto-, 2-ethylhexyl ester
2-Ethylhexyl thioglycolate
2-Ethylhexyl 2-mercaptoacetate
2-Ethylhexyl mercaptoacetate
Mercaptoacetic acid 2-ethylhexyl ester
EHTG
2-Mercaptoacetic acid 2-ethylhexyl ester
2-Ethylhexyl 2-sulfanylacetate
Identifiers:
SMILES:
CCCCC(CC)COC(=O)CS
InChI:
InChI=1S/C10H20O2S/c1-3-5-6-9(4-2)7-12-10(11)8-13/h9,13H,3-8H2,1-2H3
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 | 204.34 g/mol | CAS Common Chemistry |
| 204.33499999999998 g/mol | RDKit | |
| 204.11840088 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(CC)CCCC)CS | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O2S/c1-3-5-6-9(4-2)7-12-10(11)8-13/h9,13H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OWHSTLLOZWTNTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethylhexyl thioglycolate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.675800000000001 | RDKit |
| Molar Refractivity | 58.118000000000045 | RDKit |
