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Butyl Thioglycolate
CAS: 10047-28-6 | C6H12O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10047-28-6
Molecular Formula:
C6H12O2S
Molecular Mass:
148.23 g/mol
Names and Synonyms:
Butyl Thioglycolate
Acetic acid, 2-mercapto-, butyl ester
Acetic acid, mercapto-, butyl ester
Butyl thioglycolate
Butyl 2-mercaptoacetate
Thioglycolic acid butyl ester
Butyl mercaptoacetate
Thioglycolic acid n-butyl ester
n-Butyl thioglycolate
NSC 65453
Identifiers:
SMILES:
CCCCOC(=O)CS
InChI:
InChI=1S/C6H12O2S/c1-2-3-4-8-6(7)5-9/h9H,2-5H2,1H3
Key Properties
Boiling Point
63-66 °C @ Press: 2 Torr
CAS Common Chemistry
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 | 148.23 g/mol | CAS Common Chemistry |
| 148.227 g/mol | RDKit | |
| 148.055800624 g/mol | RDKit | |
| Boiling Point | 63-66 °C @ Press: 2 Torr | CAS Common Chemistry |
| 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 | RDKit |
