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Molecule
3,5-Lutidine
CAS: 591-22-0 · C7H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 591-22-0
- Molecular Formula
- C7H9N
- Molecular Mass
- 107.16 g/mol
Identifiers
CAS Registry Number
591-22-0
SMILES
Cc1cncc(C)c1
InChI Key
HWWYDZCSSYKIAD-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3
Names and Synonyms
- 3,5-Lutidine Synonym
- Pyridine, 3,5-dimethyl- Synonym
- 3,5-Lutidine Synonym
- 3,5-Dimethylpyridine Synonym
- NSC 60736 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 107.16 g/mol | CAS Common Chemistry |
| 107.15599999999998 g/mol | RDKit | |
| 107.156 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9385 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,5-Lutidine | CAS Common Chemistry |
| Boiling Point | 172 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=C(C=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HWWYDZCSSYKIAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -6.6 °C | CAS Common Chemistry |
| Name | 3,5-Dimethylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 1.69844 | RDKit |
| 1.6984 | RDKit | |
| Molar Refractivity | 33.71099999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 107.073499288 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 = 107.16 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9N.
