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Emoxipin
CAS: 2364-75-2 | C8H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2364-75-2
Molecular Formula:
C8H11NO
Molecular Mass:
137.18 g/mol
Names and Synonyms:
Emoxipin
3-Pyridinol, 2-ethyl-6-methyl-
2-Ethyl-6-methyl-3-pyridinol
6-Methyl-2-ethyl-3-hydroxypyridine
2-Ethyl-6-methyl-3-hydroxypyridine
2-Ethyl-3-hydroxy-6-methylpyridine
Epygid
Epigid
Emoxypine
Emoxipine
Emoxipin
Emoxypin
Emoxibel
Identifiers:
SMILES:
CCc1nc(C)ccc1O
InChI:
InChI=1S/C8H11NO/c1-3-7-8(10)5-4-6(2)9-7/h4-5,10H,3H2,1-2H3
Key Properties
Melting Point
169-170 °C
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 | 137.18 g/mol | CAS Common Chemistry |
| 137.182 g/mol | RDKit | |
| 137.084063972 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(N=C1CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c1-3-7-8(10)5-4-6(2)9-7/h4-5,10H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JPGDYIGSCHWQCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169-170 °C | CAS Common Chemistry |
| Name | Emoxipin | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 1.6580199999999998 | RDKit |
| Molar Refractivity | 40.01680000000002 | RDKit |
