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2-Butoxypyridine
CAS: 27361-16-6 | C9H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27361-16-6
Molecular Formula:
C9H13NO
Molecular Mass:
151.21 g/mol
Names and Synonyms:
2-Butoxypyridine
Pyridine, 2-butoxy-
2-Butoxypyridine
NSC 30253
Identifiers:
SMILES:
CCCCOc1ccccn1
InChI:
InChI=1S/C9H13NO/c1-2-3-8-11-9-6-4-5-7-10-9/h4-7H,2-3,8H2,1H3
Key Properties
Boiling Point
80-82 °C @ Press: 10 Torr
CAS Common Chemistry
Density
0.97 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.21 g/mol | CAS Common Chemistry |
| 151.20899999999997 g/mol | RDKit | |
| 151.099714036 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9702 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 80-82 °C @ Press: 10 Torr | 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 |
| LogP | 2.2605000000000004 | RDKit |
| Molar Refractivity | 44.64000000000003 | RDKit |
