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Yangonin
CAS: 500-62-9 | C15H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
500-62-9
Molecular Formula:
C15H14O4
Molecular Mass:
258.27 g/mol
Names and Synonyms:
Yangonin
2H-Pyran-2-one, 4-methoxy-6-[(1E)-2-(4-methoxyphenyl)ethenyl]-
2H-Pyran-2-one, 4-methoxy-6-(p-methoxystyryl)-
Yangonin
2H-Pyran-2-one, 4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-, (E)-
4-Methoxy-6-[(1E)-2-(4-methoxyphenyl)ethenyl]-2H-pyran-2-one
4-Methoxy-6-[β-(p-anisyl)vinyl]-α-pyrone
6-(p-Methoxystyryl)-4-methoxy-α-pyrone
Identifiers:
SMILES:
COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1
InChI:
InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+
Key Properties
Melting Point
156 °C
CAS Common Chemistry
Density
1.33 g/cm³
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 | 258.27 g/mol | CAS Common Chemistry |
| 258.27299999999997 g/mol | RDKit | |
| 258.089208928 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.325 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Yangonin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C=CC2=CC=C(OC)C=C2)=CC(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=XLHIYUYCSMZCCC-VMPITWQZSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | Yangonin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.67 Ų | RDKit |
| LogP | 2.827400000000001 | RDKit |
| Molar Refractivity | 73.45200000000003 | RDKit |
