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(Βr)-2-Methoxy-Β-[(Tetrahydro-2H-Pyran-4-Yl)Oxy]Benzeneethanol
CAS: 1434652-66-0 | C14H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1434652-66-0
Molecular Formula:
C14H20O4
Molecular Mass:
252.31 g/mol
Names and Synonyms:
(Βr)-2-Methoxy-Β-[(Tetrahydro-2H-Pyran-4-Yl)Oxy]Benzeneethanol
Benzeneethanol, 2-methoxy-β-[(tetrahydro-2H-pyran-4-yl)oxy]-, (βR)-
(βR)-2-Methoxy-β-[(tetrahydro-2H-pyran-4-yl)oxy]benzeneethanol
Identifiers:
SMILES:
COc1ccccc1[C@H](CO)OC1CCOCC1
InChI:
InChI=1S/C14H20O4/c1-16-13-5-3-2-4-12(13)14(10-15)18-11-6-8-17-9-7-11/h2-5,11,14-15H,6-10H2,1H3/t14-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 252.31 g/mol | CAS Common Chemistry |
| 252.30999999999992 g/mol | RDKit | |
| 252.13615912 g/mol | RDKit | |
| Canonical SMILES | OCC(OC1CCOCC1)C=2C=CC=CC2OC | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O4/c1-16-13-5-3-2-4-12(13)14(10-15)18-11-6-8-17-9-7-11/h2-5,11,14-15H,6-10H2,1H3/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DBNLRXIWDMHQDJ-AWEZNQCLSA-N | CAS Common Chemistry |
| Name | (βR)-2-Methoxy-β-[(tetrahydro-2H-pyran-4-yl)oxy]benzeneethanol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.92 Ų | RDKit |
| LogP | 1.9241999999999997 | RDKit |
| Molar Refractivity | 67.74680000000005 | RDKit |
