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Bisdemethoxycurcumin
CAS: 33171-05-0 | C19H16O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
33171-05-0
Molecular Formula:
C19H16O4
Molecular Mass:
308.33 g/mol
Names and Synonyms:
Bisdemethoxycurcumin
1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxyphenyl)-, (1E,6E)-
1,6-Heptadiene-3,5-dione, 1,7-bis(p-hydroxyphenyl)-, (E,E)-
(1E,6E)-1,7-Bis(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione
Bisdemethoxycurcumin
Curcumin III
Didemethoxycurcumin
Bisdesmethoxycurcumin
(1E,6E)-Bis(demethoxy)curcumin
Identifiers:
SMILES:
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1
InChI:
InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
Key Properties
Melting Point
224 °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 | 308.33 g/mol | CAS Common Chemistry |
| 308.333 g/mol | RDKit | |
| 308.104858992 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C=C1)CC(=O)C=CC2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ | CAS Common Chemistry |
| InChI Key | InChIKey=PREBVFJICNPEKM-YDWXAUTNSA-N | CAS Common Chemistry |
| Melting Point | 224 °C | CAS Common Chemistry |
| Name | Bisdemethoxycurcumin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 3.3527000000000022 | RDKit |
| Molar Refractivity | 88.91260000000001 | RDKit |
