Back to Search
Molecule
Α-Methyl-3-Pyridinemethanol
CAS: 4754-27-2 · C7H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4754-27-2
- Molecular Formula
- C7H9NO
- Molecular Mass
- 123.15 g/mol
Identifiers
CAS Registry Number
4754-27-2
SMILES
CC(O)c1cccnc1
InChI Key
QMDUEBURHKSKDG-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO/c1-6(9)7-3-2-4-8-5-7/h2-6,9H,1H3
Names and Synonyms
- Α-Methyl-3-Pyridinemethanol Synonym
- 3-Pyridinemethanol, α-methyl- Synonym
- α-Methyl-3-pyridinemethanol Synonym
- Methyl-3-pyridylcarbinol Synonym
- 1-(3-Pyridyl)ethanol Synonym
- (±)-1-(3-Pyridyl)ethanol Synonym
- 1-(3-Pyridinyl)ethanol Synonym
- 3-(1-Hydroxyethyl)pyridine Synonym
- NSC 526489 Synonym
- 1-(Pyridin-3-yl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.15 g/mol | CAS Common Chemistry |
| 123.15499999999997 g/mol | RDKit | |
| 123.155 g/mol | RDKit | |
| Canonical SMILES | OC(C=1C=NC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO/c1-6(9)7-3-2-4-8-5-7/h2-6,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QMDUEBURHKSKDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Methyl-3-pyridinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.1349 | RDKit |
| 1.07 | chempirical lib | |
| Molar Refractivity | 34.8708 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 123.068413908 g/mol | RDKit |
| Boiling Point | 123-125 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 123.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO.
