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Molecule
Emoxipin
CAS: 2364-75-2 · C8H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2364-75-2
- Molecular Formula
- C8H11NO
- Molecular Mass
- 137.18 g/mol
Identifiers
CAS Registry Number
2364-75-2
SMILES
CCc1nc(C)ccc1O
InChI Key
JPGDYIGSCHWQCC-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c1-3-7-8(10)5-4-6(2)9-7/h4-5,10H,3H2,1-2H3
Names and Synonyms
- Emoxipin Common Name
- 3-Pyridinol, 2-ethyl-6-methyl- Synonym
- 2-Ethyl-6-methyl-3-pyridinol Synonym
- 6-Methyl-2-ethyl-3-hydroxypyridine Synonym
- 2-Ethyl-6-methyl-3-hydroxypyridine Synonym
- 2-Ethyl-3-hydroxy-6-methylpyridine Synonym
- Epygid Synonym
- Epigid Synonym
- Emoxypine Synonym
- Emoxipine Synonym
- Emoxipin Synonym
- Emoxypin Synonym
- Emoxibel Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.182 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 |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 1.6580199999999998 | RDKit |
| 1.658 | RDKit | |
| Molar Refractivity | 40.01680000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 137.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 137.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO.
