Back to Search
Molecule
Methyl 6-(Hydroxymethyl)Picolinate
CAS: 39977-44-1 · C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39977-44-1
- Molecular Formula
- C8H9NO3
- Molecular Mass
- 167.16 g/mol
Identifiers
CAS Registry Number
39977-44-1
SMILES
COC(=O)c1cccc(CO)n1
InChI Key
DVIUNMLAPDJWHL-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-12-8(11)7-4-2-3-6(5-10)9-7/h2-4,10H,5H2,1H3
Names and Synonyms
- Methyl 6-(Hydroxymethyl)Picolinate Synonym
- 2-Pyridinecarboxylic acid, 6-(hydroxymethyl)-, methyl ester Synonym
- Methyl 6-(hydroxymethyl)picolinate Synonym
- 2-(Hydroxymethyl)-6-methoxycarbonylpyridine Synonym
- Methyl 6-(hydroxymethyl)-2-pyridinecarboxylate Synonym
- 6-(Hydroxymethyl)picolinic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.164 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1N=C(C=CC1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-12-8(11)7-4-2-3-6(5-10)9-7/h2-4,10H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DVIUNMLAPDJWHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | Methyl 6-(hydroxymethyl)picolinate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.42 Ų | RDKit |
| 58.89 Ų | chempirical lib | |
| LogP | 0.3604999999999999 | RDKit |
| 0.3605 | RDKit | |
| Molar Refractivity | 41.49930000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 167.058243148 g/mol | RDKit |
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 = 167.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3.
