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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 Weight:
151.20899999999997 g/mol
Names and Synonyms:
2-Butoxypyridine
NSC 30253
2-Butoxypyridine
Pyridine, 2-butoxy-
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 151.20899999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.099714036 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 22.12 Ų | RDKit |
| Physical Properties | LogP | 2.2605000000000004 | RDKit |
| molecular_mass | 151.21 g/mol | Legacy Database | |
| density | 0.97 g/cm³ | Legacy Database | |
| cas-boiling-point | 80-82 °C @ Press: 10 Torr | Legacy Database | |
| cas-canonical-smile | N=1C=CC=CC1OCCCC | Legacy Database | |
| cas-density | 0.9702 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C9H13NO/c1-2-3-8-11-9-6-4-5-7-10-9/h4-7H,2-3,8H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=OFLSKXBALZCMCX-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2-Butoxypyridine | Legacy Database | |
| Molar | Molar Refractivity | 44.64000000000003 | RDKit |
