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2,6-Diethyl-4-Methylbenzenamine
CAS: 24544-08-9 | C11H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24544-08-9
Molecular Formula:
C11H17N
Molecular Mass:
163.26 g/mol
Names and Synonyms:
2,6-Diethyl-4-Methylbenzenamine
Benzenamine, 2,6-diethyl-4-methyl-
p-Toluidine, 2,6-diethyl-
2,6-Diethyl-4-methylbenzenamine
2,6-Diethyl-4-methylaniline
2,6-Diethyl-p-toluidine
4-Methyl-2,6-diethylaniline
NSC 203033
Identifiers:
SMILES:
CCc1cc(C)cc(CC)c1N
InChI:
InChI=1S/C11H17N/c1-4-9-6-8(3)7-10(5-2)11(9)12/h6-7H,4-5,12H2,1-3H3
Key Properties
Boiling Point
113-115 °C @ Press: 4.5 Torr
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 | 163.26 g/mol | CAS Common Chemistry |
| 163.26399999999998 g/mol | RDKit | |
| 163.136099544 g/mol | RDKit | |
| Boiling Point | 113-115 °C @ Press: 4.5 Torr | CAS Common Chemistry |
| Canonical SMILES | NC=1C(=CC(=CC1CC)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H17N/c1-4-9-6-8(3)7-10(5-2)11(9)12/h6-7H,4-5,12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OIXUMNZGNCAOKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Diethyl-4-methylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.70202 | RDKit |
| Molar Refractivity | 54.34740000000003 | RDKit |
