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2,4,6-Trimethylaniline
CAS: 88-05-1 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-05-1
Molecular Formula:
C9H13N
Molecular Mass:
135.21 g/mol
Names and Synonyms:
2,4,6-Trimethylaniline
Benzenamine, 2,4,6-trimethyl-
Aniline, 2,4,6-trimethyl-
2,4,6-Trimethylbenzenamine
Aminomesitylene
Mesidine
Mesitylamine
Mesitylene, 2-amino-
2,4,6-Trimethylaniline
2-Aminomesitylene
Mesidin
2,4,6-Trimethylphenylamine
1-Amino-2,4,6-trimethylbenzene
NSC 31
Identifiers:
SMILES:
Cc1cc(C)c(N)c(C)c1
InChI:
InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
Key Properties
Boiling Point
232-234 °C
CAS Common Chemistry
Melting Point
-5 °C
CAS Common Chemistry
Density
96.00 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.104799416 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 45.06540000000002 | RDKit |
