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Molecule
4-Methoxy-3,5-Dimethyl-2-Pyridinemethanol
CAS: 86604-78-6 · C9H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86604-78-6
- Molecular Formula
- C9H13NO2
- Molecular Mass
- 167.21 g/mol
Identifiers
CAS Registry Number
86604-78-6
SMILES
COc1c(C)cnc(CO)c1C
InChI Key
PSEPRWKZZJWRCB-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2/c1-6-4-10-8(5-11)7(2)9(6)12-3/h4,11H,5H2,1-3H3
Names and Synonyms
- 4-Methoxy-3,5-Dimethyl-2-Pyridinemethanol Systematic Name
- 2-Pyridinemethanol, 4-methoxy-3,5-dimethyl- Synonym
- 4-Methoxy-3,5-dimethyl-2-pyridinemethanol Synonym
- 2-Hydroxymethyl-4-methoxy-3,5-dimethylpyridine Synonym
- 2-(Hydroxymethyl)-3,5-dimethyl-4-methoxypyridine Synonym
- (4-Methoxy-3,5-dimethylpyridin-2-yl)methanol Synonym
- 4-Methoxy-3,5-dimethyl-2-(hydroxymethyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.21 g/mol | CAS Common Chemistry |
| 167.208 g/mol | RDKit | |
| Canonical SMILES | OCC1=NC=C(C(OC)=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2/c1-6-4-10-8(5-11)7(2)9(6)12-3/h4,11H,5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PSEPRWKZZJWRCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methoxy-3,5-dimethyl-2-pyridinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.35 Ų | RDKit |
| 41.82 Ų | chempirical lib | |
| LogP | 1.1993399999999999 | RDKit |
| 1.1993 | RDKit | |
| Molar Refractivity | 46.18580000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 167.094628656 g/mol | RDKit |
| Boiling Point | 115-135 °C @ 0.01 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 167.21 g/mol. Edit any field — others recompute live.
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