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Molecule
Sofalcone
CAS: 64506-49-6 · C27H30O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64506-49-6
- Molecular Formula
- C27H30O6
- Molecular Mass
- 450.53 g/mol
Identifiers
CAS Registry Number
64506-49-6
SMILES
CC(C)=CCOc1ccc(C=CC(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1
InChI Key
GFWRVVCDTLRWPK-UHFFFAOYSA-N
InChI
InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)
Names and Synonyms
- Sofalcone Synonym
- Acetic acid, 2-[5-[(3-methyl-2-buten-1-yl)oxy]-2-[3-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]-1-oxo-2-propen-1-yl]phenoxy]- Synonym
- Acetic acid, [5-[(3-methyl-2-butenyl)oxy]-2-[3-[4-[(3-methyl-2-butenyl)oxy]phenyl]-1-oxo-2-propenyl]phenoxy]- Synonym
- 2-[5-[(3-Methyl-2-buten-1-yl)oxy]-2-[3-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]-1-oxo-2-propen-1-yl]phenoxy]acetic acid Synonym
- SU 88 Synonym
- Sofalcone Synonym
- Solon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.53 g/mol | CAS Common Chemistry |
| 450.53100000000023 g/mol | RDKit | |
| 450.531 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC1=CC(OCC=C(C)C)=CC=C1C(=O)C=CC2=CC=C(OCC=C(C)C)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=GFWRVVCDTLRWPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-144 °C | CAS Common Chemistry |
| Name | Sofalcone | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.06 Ų | RDKit |
| LogP | 5.736100000000006 | RDKit |
| 5.7361 | RDKit | |
| Molar Refractivity | 129.23130000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2593 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 450.2042386799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 450.53 g/mol. Edit any field — others recompute live.
