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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
Names and Synonyms:
Methyl 6-(Hydroxymethyl)Picolinate
2-Pyridinecarboxylic acid, 6-(hydroxymethyl)-, methyl ester
Methyl 6-(hydroxymethyl)picolinate
2-(Hydroxymethyl)-6-methoxycarbonylpyridine
Methyl 6-(hydroxymethyl)-2-pyridinecarboxylate
6-(Hydroxymethyl)picolinic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cccc(CO)n1
InChI:
InChI=1S/C8H9NO3/c1-12-8(11)7-4-2-3-6(5-10)9-7/h2-4,10H,5H2,1H3
Key Properties
Melting Point
178 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.164 g/mol | RDKit | |
| 167.058243148 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 |
| LogP | 0.3604999999999999 | RDKit |
| Molar Refractivity | 41.49930000000002 | RDKit |
