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Molecule
2,6-Diethylaniline
CAS: 579-66-8 · C10H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 579-66-8
- Molecular Formula
- C10H15N
- Molecular Mass
- 149.24 g/mol
Identifiers
CAS Registry Number
579-66-8
SMILES
CCc1cccc(CC)c1N
InChI Key
FOYHNROGBXVLLX-UHFFFAOYSA-N
InChI
InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3
Names and Synonyms
- 2,6-Diethylaniline Systematic Name
- 2,6-Diethylaniline Synonym
- 2,6-Diethylbenzenamine Synonym
- Benzenamine, 2,6-diethyl- Synonym
- Aniline, 2,6-diethyl- Synonym
- 2,6-Diethylphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.24 g/mol | CAS Common Chemistry |
| 149.23699999999997 g/mol | RDKit | |
| 149.237 g/mol | RDKit | |
| Density | 96.00 g/cm³ | CAS Common Chemistry |
| 96 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 235.5 °C | CAS Common Chemistry |
| Canonical SMILES | NC=1C(=CC=CC1CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FOYHNROGBXVLLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 3.5 °C | CAS Common Chemistry |
| Name | 2,6-Diethylaniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.3936 | RDKit |
| 2.47 | chempirical lib | |
| Molar Refractivity | 49.61040000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 149.12044948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 149.24 g/mol; density = 96.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15N.
