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Dimethylcurcumin
CAS: 52328-98-0 | C23H24O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
52328-98-0
Molecular Formula:
C23H24O6
Molecular Mass:
396.44 g/mol
Names and Synonyms:
Dimethylcurcumin
1,4,6-Heptatrien-3-one, 1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-, (1E,4Z,6E)-
1,4,6-Heptatrien-3-one, 1,7-bis(3,4-dimethoxyphenyl)-5-hydroxy-, (Z,E,E)-
(1E,4Z,6E)-1,7-Bis(3,4-dimethoxyphenyl)-5-hydroxy-1,4,6-heptatrien-3-one
Dimethylcurcumin
ASCJ 9
GO-Y 025
ASC-J 9
Identifiers:
SMILES:
COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChI:
InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15-
Key Properties
Melting Point
129-130 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 396.44 g/mol | CAS Common Chemistry |
| 396.4390000000002 g/mol | RDKit | |
| 396.15728848799995 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(OC)C(OC)=C1)C=C(O)C=CC2=CC=C(OC)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15- | CAS Common Chemistry |
| InChI Key | InChIKey=ZMGUKFHHNQMKJI-CIOHCNBKSA-N | CAS Common Chemistry |
| Melting Point | 129-130 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Dimethylcurcumin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.22000000000001 Ų | RDKit |
| LogP | 4.458600000000003 | RDKit |
| Molar Refractivity | 112.87880000000003 | RDKit |
