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Molecule
2-Butoxypyridine
CAS: 27361-16-6 · C9H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27361-16-6
- Molecular Formula
- C9H13NO
- Molecular Mass
- 151.21 g/mol
Identifiers
CAS Registry Number
27361-16-6
SMILES
CCCCOc1ccccn1
InChI Key
OFLSKXBALZCMCX-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO/c1-2-3-8-11-9-6-4-5-7-10-9/h4-7H,2-3,8H2,1H3
Names and Synonyms
- 2-Butoxypyridine Systematic Name
- Pyridine, 2-butoxy- Synonym
- 2-Butoxypyridine Synonym
- NSC 30253 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.21 g/mol | CAS Common Chemistry |
| 151.20899999999997 g/mol | RDKit | |
| 151.209 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9702 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N=1C=CC=CC1OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO/c1-2-3-8-11-9-6-4-5-7-10-9/h4-7H,2-3,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OFLSKXBALZCMCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butoxypyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| 21.59 Ų | chempirical lib | |
| LogP | 2.2605000000000004 | RDKit |
| 2.2605 | RDKit | |
| Molar Refractivity | 44.64000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 151.099714036 g/mol | RDKit |
| Boiling Point | 80-82 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 151.21 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO.
