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2-Methoxy-5-Methyl-Γ-Phenylbenzenepropanol
CAS: 124937-73-1 | C17H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
124937-73-1
Molecular Formula:
C17H20O2
Molecular Mass:
256.34 g/mol
Names and Synonyms:
2-Methoxy-5-Methyl-Γ-Phenylbenzenepropanol
Benzenepropanol, 2-methoxy-5-methyl-γ-phenyl-
2-Methoxy-5-methyl-γ-phenylbenzenepropanol
3-(2-Methoxy-5-methylphenyl)-3-phenylpropan-1-ol
3-(2-Methoxy-5-methylphenyl)-3-phenylpropanol
Identifiers:
SMILES:
COc1ccc(C)cc1C(CCO)c1ccccc1
InChI:
InChI=1S/C17H20O2/c1-13-8-9-17(19-2)16(12-13)15(10-11-18)14-6-4-3-5-7-14/h3-9,12,15,18H,10-11H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
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 | 256.34 g/mol | CAS Common Chemistry |
| 256.34499999999997 g/mol | RDKit | |
| 256.14632988 g/mol | RDKit | |
| Canonical SMILES | OCCC(C=1C=CC=CC1)C2=CC(=CC=C2OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20O2/c1-13-8-9-17(19-2)16(12-13)15(10-11-18)14-6-4-3-5-7-14/h3-9,12,15,18H,10-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OCGTUTJXBDQGKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methoxy-5-methyl-γ-phenylbenzenepropanol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 3.517920000000002 | RDKit |
| Molar Refractivity | 77.71880000000004 | RDKit |
