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3,4,5-Trimethylpyridine
CAS: 20579-43-5 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20579-43-5
Molecular Formula:
C8H11N
Molecular Weight:
121.18299999999998 g/mol
Names and Synonyms:
3,4,5-Trimethylpyridine
Pyridine, 3,4,5-trimethyl-
3,4,5-Trimethylpyridine
3,4,5-Collidine
Identifiers:
SMILES:
Cc1cncc(C)c1C
InChI:
InChI=1S/C8H11N/c1-6-4-9-5-7(2)8(6)3/h4-5H,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 121.18 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| cas-boiling-point | 205-207 °C None | Legacy Database |
| cas-canonical-smile | N=1C=C(C(=C(C1)C)C)C None | Legacy Database |
| cas-density | 0.9616 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11N/c1-6-4-9-5-7(2)8(6)3/h4-5H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VCMUWBCBVPWJPS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 32.6-35.6 °C None | Legacy Database |
| cas-name | 3,4,5-Trimethylpyridine None | Legacy Database |
| LogP | 2.00686 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.18299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.08914935199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.44800000000001 | RDKit |
