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Molecule
Magnolol
CAS: 528-43-8 · C18H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 528-43-8
- Molecular Formula
- C18H18O2
- Molecular Mass
- 266.34 g/mol
Identifiers
CAS Registry Number
528-43-8
SMILES
C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChI Key
VVOAZFWZEDHOOU-UHFFFAOYSA-N
InChI
InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2
Names and Synonyms
- Magnolol Synonym
- [1,1′-Biphenyl]-2,2′-diol, 5,5′-di-2-propen-1-yl- Synonym
- 2,2′-Bichavicol Synonym
- 2,2′-Biphenyldiol, 5,5′-diallyl- Synonym
- [1,1′-Biphenyl]-2,2′-diol, 5,5′-di-2-propenyl- Synonym
- 5,5′-Di-2-propen-1-yl[1,1′-biphenyl]-2,2′-diol Synonym
- Magnolol Synonym
- 5,5′-Diallyl-2,2′-biphenyldiol Synonym
- NSC 293099 Synonym
- 2-(2-Hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.34 g/mol | CAS Common Chemistry |
| 266.3399999999999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Magnolol | CAS Common Chemistry |
| Canonical SMILES | OC=1C=CC(=CC1C2=CC(=CC=C2O)CC=C)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VVOAZFWZEDHOOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103 °C | CAS Common Chemistry |
| Name | Magnolol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 4.2218000000000035 | RDKit |
| 4.2218 | RDKit | |
| Molar Refractivity | 83.00960000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 266.130679816 g/mol | RDKit |
| Boiling Point | 178-180 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 266.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H18O2.
