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Molecule
2-Methoxy-5-Methyl-Γ-Phenylbenzenepropanol
CAS: 124937-73-1 · C17H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 124937-73-1
- Molecular Formula
- C17H20O2
- Molecular Mass
- 256.34 g/mol
Identifiers
CAS Registry Number
124937-73-1
SMILES
COc1ccc(C)cc1C(CCO)c1ccccc1
InChI Key
OCGTUTJXBDQGKL-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Methoxy-5-Methyl-Γ-Phenylbenzenepropanol Systematic Name
- Benzenepropanol, 2-methoxy-5-methyl-γ-phenyl- Synonym
- 2-Methoxy-5-methyl-γ-phenylbenzenepropanol Synonym
- 3-(2-Methoxy-5-methylphenyl)-3-phenylpropan-1-ol Synonym
- 3-(2-Methoxy-5-methylphenyl)-3-phenylpropanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.34 g/mol | CAS Common Chemistry |
| 256.34499999999997 g/mol | RDKit | |
| 256.345 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 |
| 3.5179 | RDKit | |
| 3.66 | chempirical lib | |
| Molar Refractivity | 77.71880000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 256.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 256.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H20O2.
