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Tetrahydrocurcumin
CAS: 36062-04-1 | C21H24O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36062-04-1
Molecular Formula:
C21H24O6
Molecular Mass:
372.42 g/mol
Names and Synonyms:
Tetrahydrocurcumin
3,5-Heptanedione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-
1,7-Bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanedione
Tetrahydrocurcumin
HZIV 81-2
NSC 687845
Tetrahydrodiferuloylmethane
1,7-Bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione
Sabiwhite
AS-KTC 004
Identifiers:
SMILES:
COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O
InChI:
InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3
Key Properties
Melting Point
96 °C @ Solvent: Ligroine
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 | 372.42 g/mol | CAS Common Chemistry |
| 372.4170000000001 g/mol | RDKit | |
| 372.15728848799995 g/mol | RDKit | |
| Canonical SMILES | O=C(CC(=O)CCC1=CC=C(O)C(OC)=C1)CCC2=CC=C(O)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LBTVHXHERHESKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | Tetrahydrocurcumin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 93.06000000000002 Ų | RDKit |
| LogP | 3.2087000000000026 | RDKit |
| Molar Refractivity | 100.59060000000004 | RDKit |
