Back to Search
Molecule
1,2,3-Trimethylbenzene
CAS: 526-73-8 · C9H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 526-73-8
- Molecular Formula
- C9H12
- Molecular Mass
- 120.19 g/mol
Identifiers
CAS Registry Number
526-73-8
SMILES
Cc1cccc(C)c1C
InChI Key
FYGHSUNMUKGBRK-UHFFFAOYSA-N
InChI
InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3
Names and Synonyms
- 1,2,3-Trimethylbenzene Synonym
- Benzene, 1,2,3-trimethyl- Synonym
- 1,2,3-Trimethylbenzene Synonym
- Hemimellitene Synonym
- Hemimellitol Synonym
- NSC 5167 Synonym
- NSC 65599 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 | 0.89 g/cm³ | CAS Common Chemistry |
| 0.89 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2,3-Trimethylbenzene | CAS Common Chemistry |
| Boiling Point | 176 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C(=C(C1)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FYGHSUNMUKGBRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -25 °C | CAS Common Chemistry |
| Name | 1,2,3-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
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.
External Resources
Convert
Quick conversion
MW = 120.19 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12.
