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2-Methyl-2-Butanethiol
CAS: 1679-09-0 | C5H12S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1679-09-0
Molecular Formula:
C5H12S
Molecular Mass:
104.22 g/mol
Names and Synonyms:
2-Methyl-2-Butanethiol
2-Butanethiol, 2-methyl-
2-Methyl-2-butanethiol
tert-Amyl mercaptan
tert-Pentyl mercaptan
tert-Amylthiol
1,1-Dimethyl-1-propanethiol
2-Ethyl-2-propanethiol
NSC 229571
NSC 60251
Identifiers:
SMILES:
CCC(C)(C)S
InChI:
InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3
Key Properties
Boiling Point
99.1 °C
CAS Common Chemistry
Density
0.83 g/cm³
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 | 104.22 g/mol | CAS Common Chemistry |
| 104.21799999999998 g/mol | RDKit | |
| 104.065971384 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.82588 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 99.1 °C | CAS Common Chemistry |
| Canonical SMILES | SC(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IQIBYAHJXQVQGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-2-butanethiol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1048000000000004 | RDKit |
| Molar Refractivity | 33.35599999999999 | RDKit |
