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N,N-Diethyl-O-Toluidine
CAS: 606-46-2 | C11H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
606-46-2
Molecular Formula:
C11H17N
Molecular Mass:
163.26 g/mol
Names and Synonyms:
N,N-Diethyl-O-Toluidine
Benzenamine, N,N-diethyl-2-methyl-
o-Toluidine, N,N-diethyl-
N,N-Diethyl-2-methylbenzenamine
N,N-Diethyl-o-toluidine
2-(Dimethylamino)toluene
N,N-Diethyl-2-methylaniline
N,N-Diethyl-o-methylaniline
NSC 8708
Identifiers:
SMILES:
CCN(CC)c1ccccc1C
InChI:
InChI=1S/C11H17N/c1-4-12(5-2)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3
Key Properties
Boiling Point
209 °C
CAS Common Chemistry
Melting Point
-60 °C
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 | 209 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=C(C1)N(CC)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H17N/c1-4-12(5-2)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YQYUUNRAPYPAPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -60 °C | CAS Common Chemistry |
| Name | N,N-Diethyl-o-toluidine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 2.8412200000000007 | RDKit |
| Molar Refractivity | 54.74000000000004 | RDKit |
