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Mesitylene
CAS: 108-67-8 | C9H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-67-8
Molecular Formula:
C9H12
Molecular Weight:
120.19499999999998 g/mol
Names and Synonyms:
Mesitylene
NSC 9273
3,5-Dimethyltoluene
2,4,6-Trimethylbenzene
sym-Trimethylbenzene
1,3,5-Trimethylbenzene
Mesitylene
Benzene, 1,3,5-trimethyl-
Identifiers:
SMILES:
Cc1cc(C)cc(C)c1
InChI:
InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.19499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.093900384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.611860000000001 | RDKit |
| molecular_mass | 120.19 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Mesitylene None | Legacy Database |
| cas-boiling-point | 164.7 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | C=1C(=CC(=CC1C)C)C None | Legacy Database |
| cas-density | 0.8637 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AUHZEENZYGFFBQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -44.8 °C None | Legacy Database |
| cas-name | Mesitylene None | Legacy Database |
| wikipedia-name | Mesitylene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.65300000000001 | RDKit |
