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4-(3-Methoxypropoxy)-3-Methyl-2-Pyridinemethanol
CAS: 118175-10-3 | C11H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118175-10-3
Molecular Formula:
C11H17NO3
Molecular Mass:
211.26 g/mol
Names and Synonyms:
4-(3-Methoxypropoxy)-3-Methyl-2-Pyridinemethanol
2-Pyridinemethanol, 4-(3-methoxypropoxy)-3-methyl-
4-(3-Methoxypropoxy)-3-methyl-2-pyridinemethanol
[4-(3-Methoxypropoxy)-3-methylpyridin-2-yl]methanol
2-Hydroxymethyl-4-(3-methoxypropoxy)-3-methylpyridine
Identifiers:
SMILES:
COCCCOc1ccnc(CO)c1C
InChI:
InChI=1S/C11H17NO3/c1-9-10(8-13)12-5-4-11(9)15-7-3-6-14-2/h4-5,13H,3,6-8H2,1-2H3
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 | 211.26 g/mol | CAS Common Chemistry |
| 211.26099999999997 g/mol | RDKit | |
| 211.120843404 g/mol | RDKit | |
| Canonical SMILES | OCC1=NC=CC(OCCCOC)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H17NO3/c1-9-10(8-13)12-5-4-11(9)15-7-3-6-14-2/h4-5,13H,3,6-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OLBSXXZEMRBFIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(3-Methoxypropoxy)-3-methyl-2-pyridinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.58 Ų | RDKit |
| LogP | 1.29762 | RDKit |
| Molar Refractivity | 56.88480000000004 | RDKit |
