Back to Search
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 Weight:
123.15499999999997 g/mol
Names and Synonyms:
Α-Methyl-3-Pyridinemethanol
3-Pyridinemethanol, α-methyl-
α-Methyl-3-pyridinemethanol
Methyl-3-pyridylcarbinol
1-(3-Pyridyl)ethanol
(±)-1-(3-Pyridyl)ethanol
1-(3-Pyridinyl)ethanol
3-(1-Hydroxyethyl)pyridine
NSC 526489
1-(Pyridin-3-yl)ethan-1-ol
Identifiers:
SMILES:
CC(O)c1cccnc1
InChI:
InChI=1S/C7H9NO/c1-6(9)7-3-2-4-8-5-7/h2-6,9H,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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 123.15 g/mol | Legacy Database |
| cas-boiling-point | 123-125 °C @ Press: 5 Torr None | Legacy Database |
| cas-canonical-smile | OC(C=1C=NC=CC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H9NO/c1-6(9)7-3-2-4-8-5-7/h2-6,9H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QMDUEBURHKSKDG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | α-Methyl-3-pyridinemethanol None | Legacy Database |
| LogP | 1.1349 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.15499999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 33.120000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.8708 | RDKit |
