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Molecule
2,4,6-Trimethylaniline
CAS: 88-05-1 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88-05-1
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
88-05-1
SMILES
Cc1cc(C)c(N)c(C)c1
InChI Key
KWVPRPSXBZNOHS-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
Names and Synonyms
- 2,4,6-Trimethylaniline Systematic Name
- Benzenamine, 2,4,6-trimethyl- Synonym
- Aniline, 2,4,6-trimethyl- Synonym
- 2,4,6-Trimethylbenzenamine Synonym
- Aminomesitylene Synonym
- Mesidine Synonym
- Mesitylamine Synonym
- Mesitylene, 2-amino- Synonym
- 2,4,6-Trimethylaniline Synonym
- 2-Aminomesitylene Synonym
- Mesidin Synonym
- 2,4,6-Trimethylphenylamine Synonym
- 1-Amino-2,4,6-trimethylbenzene Synonym
- NSC 31 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| Density | 96.00 g/cm³ | CAS Common Chemistry |
| 96 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4,6-Trimethylaniline | CAS Common Chemistry |
| Boiling Point | 232-234 °C | CAS Common Chemistry |
| Canonical SMILES | NC=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KWVPRPSXBZNOHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -5 °C | CAS Common Chemistry |
| Name | 2,4,6-Trimethylaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.1940600000000003 | RDKit |
| 2.1941 | RDKit | |
| 2.08 | chempirical lib | |
| Molar Refractivity | 45.06540000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 135.104799416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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MW = 135.21 g/mol; density = 96.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
