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1,2,4-Trimethylbenzene
CAS: 95-63-6 | C9H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-63-6
Molecular Formula:
C9H12
Molecular Weight:
120.195 g/mol
Names and Synonyms:
1,2,4-Trimethylbenzene
3,4-Dimethyltoluene
pseudo-Cumene
NSC 65600
Methyl-p-xylene
1,2,5-Trimethylbenzene
1,3,4-Trimethylbenzene
Pseudocumol
Pseudocumene
ψ-Cumene
1,2,4-Trimethylbenzene
Benzene, 1,2,4-trimethyl-
Identifiers:
SMILES:
Cc1ccc(C)c(C)c1
InChI:
InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-boiling-point | 168.89 °C None | Legacy Database |
| cas-canonical-smile | C=1C=C(C(=CC1C)C)C None | Legacy Database |
| LogP | 2.611860000000001 | RDKit |
| molecular_mass | 120.19 g/mol | Legacy Database |
| density | 0.88 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,2,4-Trimethylbenzene None | Legacy Database |
| cas-density | 0.8761 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GWHJZXXIDMPWGX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -43.8 °C None | Legacy Database |
| cas-name | 1,2,4-Trimethylbenzene None | Legacy Database |
| wikipedia-name | 1,2,4-Trimethylbenzene None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.195 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.65300000000001 | RDKit |
