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Molecule
1,2,4-Trimethylbenzene
CAS: 95-63-6 · C9H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-63-6
- Molecular Formula
- C9H12
- Molecular Mass
- 120.19 g/mol
Identifiers
CAS Registry Number
95-63-6
SMILES
Cc1ccc(C)c(C)c1
InChI Key
GWHJZXXIDMPWGX-UHFFFAOYSA-N
InChI
InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
Names and Synonyms
- 1,2,4-Trimethylbenzene Systematic Name
- Benzene, 1,2,4-trimethyl- Synonym
- 1,2,4-Trimethylbenzene Synonym
- ψ-Cumene Synonym
- Pseudocumene Synonym
- Pseudocumol Synonym
- 1,3,4-Trimethylbenzene Synonym
- 1,2,5-Trimethylbenzene Synonym
- Methyl-p-xylene Synonym
- NSC 65600 Synonym
- pseudo-Cumene Synonym
- 3,4-Dimethyltoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.19 g/mol | CAS Common Chemistry |
| 120.195 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8761 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2,4-Trimethylbenzene | CAS Common Chemistry |
| Boiling Point | 168.89 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GWHJZXXIDMPWGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -43.8 °C | CAS Common Chemistry |
| Name | 1,2,4-Trimethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.611860000000001 | RDKit |
| 2.6119 | RDKit | |
| 2.44 | chempirical lib | |
| Molar Refractivity | 40.65300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 120.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
External Resources
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Quick conversion
MW = 120.19 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12.
