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Molecule
4-Isopropylpyridine
CAS: 696-30-0 · C8H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 696-30-0
- Molecular Formula
- C8H11N
- Molecular Mass
- 121.18 g/mol
Identifiers
CAS Registry Number
696-30-0
SMILES
CC(C)c1ccncc1
InChI Key
FRGXNJWEDDQLFH-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N/c1-7(2)8-3-5-9-6-4-8/h3-7H,1-2H3
Names and Synonyms
- 4-Isopropylpyridine Systematic Name
- Pyridine, 4-(1-methylethyl)- Synonym
- Pyridine, 4-isopropyl- Synonym
- 4-(1-Methylethyl)pyridine Synonym
- 4-Isopropylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.18 g/mol | CAS Common Chemistry |
| 121.18299999999996 g/mol | RDKit | |
| 121.183 g/mol | RDKit | |
| Boiling Point | 178 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC(=CC1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N/c1-7(2)8-3-5-9-6-4-8/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FRGXNJWEDDQLFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -54.9 °C | CAS Common Chemistry |
| Name | 4-Isopropylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.205 | RDKit |
| Molar Refractivity | 38.32600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 121.08914935199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 121.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N.
