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Molecule
Butyl Thioglycolate
CAS: 10047-28-6 · C6H12O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10047-28-6
- Molecular Formula
- C6H12O2S
- Molecular Mass
- 148.23 g/mol
Identifiers
CAS Registry Number
10047-28-6
SMILES
CCCCOC(=O)CS
InChI Key
SKGVGRLWZVRZDC-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2S/c1-2-3-4-8-6(7)5-9/h9H,2-5H2,1H3
Names and Synonyms
- Butyl Thioglycolate Common Name
- Acetic acid, 2-mercapto-, butyl ester Synonym
- Acetic acid, mercapto-, butyl ester Synonym
- Butyl thioglycolate Synonym
- Butyl 2-mercaptoacetate Synonym
- Thioglycolic acid butyl ester Synonym
- Butyl mercaptoacetate Synonym
- Thioglycolic acid n-butyl ester Synonym
- n-Butyl thioglycolate Synonym
- NSC 65453 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.23 g/mol | CAS Common Chemistry |
| 148.227 g/mol | RDKit | |
| 148.22 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCCC)CS | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2S/c1-2-3-4-8-6(7)5-9/h9H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SKGVGRLWZVRZDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl thioglycolate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.2595 | RDKit |
| Molar Refractivity | 39.720000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 148.055800624 g/mol | RDKit |
| Boiling Point | 63-66 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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.
External Resources
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MW = 148.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2S.
