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2-Ethylpyridine
CAS: 100-71-0 | C7H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-71-0
Molecular Formula:
C7H9N
Molecular Weight:
107.15599999999998 g/mol
Names and Synonyms:
2-Ethylpyridine
α-Ethylpyridine
2-Ethylpyridine
Pyridine, 2-ethyl-
NSC 964
Identifiers:
SMILES:
CCc1ccccn1
InChI:
InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 107.15599999999998 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 107.073499288 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 12.89 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.644 | RDKit |
molecular_mass | 107.16 g/mol | Legacy Database |
density | 0.93 g/cm³ | Legacy Database |
cas-boiling-point | 148.6 °C None | Legacy Database |
cas-canonical-smile | N=1C=CC=CC1CC None | Legacy Database |
cas-density | 0.9325 g/cm3 @ Temp: 25 °C None | Legacy Database |
cas-inchi | InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=NRGGMCIBEHEAIL-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -63.1 °C None | Legacy Database |
cas-name | 2-Ethylpyridine None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 33.614999999999995 | RDKit |