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Pinostilbene
CAS: 42438-89-1 | C15H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42438-89-1
Molecular Formula:
C15H14O3
Molecular Mass:
242.27 g/mol
Names and Synonyms:
Pinostilbene
Phenol, 3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxy-
Phenol, 3-[2-(4-hydroxyphenyl)ethenyl]-5-methoxy-, (E)-
3-[(1E)-2-(4-Hydroxyphenyl)ethenyl]-5-methoxyphenol
trans-Pinostilbene
Pinostilbene
Pinostilbene, trans-
3,4′-Dihydroxy-5-methoxy-trans-stilbene
Identifiers:
SMILES:
COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1
InChI:
InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+
Key Properties
Melting Point
117-118 °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 | 242.27 g/mol | CAS Common Chemistry |
| 242.274 g/mol | RDKit | |
| 242.094294308 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pinostilbene | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(OC)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=KUWZXOMQXYWKBS-NSCUHMNNSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | Pinostilbene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 3.2768000000000015 | RDKit |
| Molar Refractivity | 71.69360000000003 | RDKit |
