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Molecule
Trans-3,5-Dimethoxystilbene
CAS: 21956-56-9 · C16H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21956-56-9
- Molecular Formula
- C16H16O2
- Molecular Mass
- 240.30 g/mol
Identifiers
CAS Registry Number
21956-56-9
SMILES
COc1cc(/C=C/c2ccccc2)cc(OC)c1
InChI Key
BIYGTLDPTJMNET-CMDGGOBGSA-N
InChI
InChI=1S/C16H16O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8+
Names and Synonyms
- Trans-3,5-Dimethoxystilbene Systematic Name
- Benzene, 1,3-dimethoxy-5-[(1E)-2-phenylethenyl]- Synonym
- Stilbene, 3,5-dimethoxy-, (E)- Synonym
- Benzene, 1,3-dimethoxy-5-(2-phenylethenyl)-, (E)- Synonym
- 1,3-Dimethoxy-5-[(1E)-2-phenylethenyl]benzene Synonym
- trans-Pinosylvin dimethyl ether Synonym
- trans-3,5-Dimethoxystilbene Synonym
- Pinosylvin, dimethyl ether Synonym
- (E)-1-(3,5-Dimethoxyphenyl)-2-phenylethene Synonym
- (E)-3,5-Dimethoxystilbene Synonym
- 3,5-Dimethoxy-trans-stilbene Synonym
- (E)-1,3-Dimethoxy-5-styrylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.30 g/mol | CAS Common Chemistry |
| 240.302 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=C(OC)C=C(C=CC=2C=CC=CC2)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=BIYGTLDPTJMNET-CMDGGOBGSA-N | CAS Common Chemistry |
| Melting Point | 54-55 °C | CAS Common Chemistry |
| Name | trans-3,5-Dimethoxystilbene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.8742000000000028 | RDKit |
| 3.8742 | RDKit | |
| Molar Refractivity | 74.91600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 240.115029752 g/mol | RDKit |
| Boiling Point | 180 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 240.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O2.
