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Molecule
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
Identifiers
CAS Registry Number
36062-04-1
SMILES
COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O
InChI Key
LBTVHXHERHESKG-UHFFFAOYSA-N
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
Names and Synonyms
- Tetrahydrocurcumin Common Name
- 3,5-Heptanedione, 1,7-bis(4-hydroxy-3-methoxyphenyl)- Synonym
- 1,7-Bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanedione Synonym
- Tetrahydrocurcumin Synonym
- HZIV 81-2 Synonym
- NSC 687845 Synonym
- Tetrahydrodiferuloylmethane Synonym
- 1,7-Bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione Synonym
- Sabiwhite Synonym
- AS-KTC 004 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.42 g/mol | CAS Common Chemistry |
| 372.4170000000001 g/mol | RDKit | |
| 372.417 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 |
| 93.06 Ų | RDKit | |
| LogP | 3.2087000000000026 | RDKit |
| 3.2087 | RDKit | |
| 3.46 | chempirical lib | |
| Molar Refractivity | 100.59060000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 372.15728848799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 372.42 g/mol. Edit any field — others recompute live.
