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2,4,6-Trimethylbenzenemethanethiol
CAS: 21411-42-7 | C10H14S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21411-42-7
Molecular Formula:
C10H14S
Molecular Mass:
166.29 g/mol
Names and Synonyms:
2,4,6-Trimethylbenzenemethanethiol
Benzenemethanethiol, 2,4,6-trimethyl-
Methanethiol, mesityl-
2,4,6-Trimethylbenzenemethanethiol
(2,4,6-Trimethylphenyl)methanethiol
2,4,6-Trimethylbenzyl mercaptan
NSC 181935
Identifiers:
SMILES:
Cc1cc(C)c(CS)c(C)c1
InChI:
InChI=1S/C10H14S/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5,11H,6H2,1-3H3
Key Properties
Boiling Point
120 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
46-47 °C
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 | 166.29 g/mol | CAS Common Chemistry |
| 166.28900000000002 g/mol | RDKit | |
| 166.081621448 g/mol | RDKit | |
| Boiling Point | 120 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | SCC=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14S/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5,11H,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LJZYEPXPMRRXTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-47 °C | CAS Common Chemistry |
| Name | 2,4,6-Trimethylbenzenemethanethiol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.041660000000001 | RDKit |
| Molar Refractivity | 53.34300000000003 | RDKit |
