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N,N-Diethyl-M-Toluidine
CAS: 91-67-8 | C11H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-67-8
Molecular Formula:
C11H17N
Molecular Mass:
163.26 g/mol
Names and Synonyms:
N,N-Diethyl-M-Toluidine
Benzenamine, N,N-diethyl-3-methyl-
m-Toluidine, N,N-diethyl-
N,N-Diethyl-3-methylbenzenamine
3-(Diethylamino)-1-methylbenzene
3-(Diethylamino)toluene
m-Methyl(diethylamino)benzene
N,N-Diethyl-3-methylaniline
m-Methyl-N,N-diethylaniline
3-(N,N-Diethylamino)toluene
1-(Diethylamino)-3-methylbenzene
3-Methyl-N,N-diethylaniline
N,N-Diethyl-m-toluidine
N,N-Diethyl-m-methylaniline
NSC 96629
Identifiers:
SMILES:
CCN(CC)c1cccc(C)c1
InChI:
InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3
Key Properties
Boiling Point
99 °C @ Press: 13.5 Torr
CAS Common Chemistry
Melting Point
89 °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 | 99 °C @ Press: 13.5 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C=C(C1)C)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CIPVVROJHKLHJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | N,N-Diethyl-m-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 | 54.740000000000045 | RDKit |
