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Trans-3,5-Dimethoxystilbene
CAS: 21956-56-9 | C16H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21956-56-9
Molecular Formula:
C16H16O2
Molecular Mass:
240.30 g/mol
Names and Synonyms:
Trans-3,5-Dimethoxystilbene
Benzene, 1,3-dimethoxy-5-[(1E)-2-phenylethenyl]-
Stilbene, 3,5-dimethoxy-, (E)-
Benzene, 1,3-dimethoxy-5-(2-phenylethenyl)-, (E)-
1,3-Dimethoxy-5-[(1E)-2-phenylethenyl]benzene
trans-Pinosylvin dimethyl ether
trans-3,5-Dimethoxystilbene
Pinosylvin, dimethyl ether
(E)-1-(3,5-Dimethoxyphenyl)-2-phenylethene
(E)-3,5-Dimethoxystilbene
3,5-Dimethoxy-trans-stilbene
(E)-1,3-Dimethoxy-5-styrylbenzene
Identifiers:
SMILES:
COc1cc(/C=C/c2ccccc2)cc(OC)c1
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+
Key Properties
Boiling Point
180 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
54-55 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 240.30 g/mol | CAS Common Chemistry |
| 240.302 g/mol | RDKit | |
| 240.115029752 g/mol | RDKit | |
| Boiling Point | 180 °C @ Press: 1 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 74.91600000000004 | RDKit |
