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Molecule
Curcumin
CAS: 458-37-7 · C21H20O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 458-37-7
- Molecular Formula
- C21H20O6
- Molecular Mass
- 368.39 g/mol
Identifiers
CAS Registry Number
458-37-7
SMILES
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChI Key
VFLDPWHFBUODDF-FCXRPNKRSA-N
InChI
InChI=1S/C21H20O6/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/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
Names and Synonyms
- Curcumin Common Name
- INS 100i Synonym
- BR 213 Synonym
- 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (1E,6E)- Synonym
- Curcumin Synonym
- 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (E,E)- Synonym
- (1E,6E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione Synonym
- C.I. 75300 Synonym
- C.I. Natural Yellow 3 Synonym
- Curcuma Synonym
- Haidr Synonym
- Halad Synonym
- Haldar Synonym
- Halud Synonym
- Indian Saffron Synonym
- Kacha Haldi Synonym
- Merita Earth Synonym
- Souchet Synonym
- Terra Merita Synonym
- Turmeric yellow Synonym
- Yellow Ginger Synonym
- Yellow Root Synonym
- Yo-Kin Synonym
- (E,E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione Synonym
- Diferuloylmethane Synonym
- E 100 (dye) Synonym
- E 100 Synonym
- trans,trans-Curcumin Synonym
- Turmeric (dye) Synonym
- Turmeric Synonym
- Natural Yellow 3 Synonym
- C Yellow 15 Synonym
- Ukon (dye) Synonym
- Ukon Synonym
- Curcumin I Synonym
- Curcumine Synonym
- San-Ei Curcumine AL Synonym
- San-Ei Gen Curcumine AL Synonym
- NSC 32982 Synonym
- (E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione Synonym
- Jianghuangsu Synonym
- Curcumin W Synonym
- Colorant E 100 Synonym
- NanoCurc Synonym
- Theracurmin Synonym
- Biocurcumax Synonym
- Lipocurc Synonym
- Natxtra Synonym
- Vacurin Synonym
- Cureit Synonym
- Longvida Synonym
- Curcumax Synonym
- Kiriyasu Oil Yellow U Synonym
- Theracurmin CR 011L Synonym
- (E,E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadien-3,5-dione Synonym
- Curcuma yellow Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 368.39 g/mol | CAS Common Chemistry |
| 368.3850000000001 g/mol | RDKit | |
| 368.385 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Curcumin | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C(OC)=C1)CC(=O)C=CC2=CC=C(O)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O6/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/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=VFLDPWHFBUODDF-FCXRPNKRSA-N | CAS Common Chemistry |
| Melting Point | 183 °C | CAS Common Chemistry |
| Name | Curcumin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 93.06000000000002 Ų | RDKit |
| 93.06 Ų | RDKit | |
| LogP | 3.3699000000000026 | RDKit |
| 3.3699 | RDKit | |
| Molar Refractivity | 102.01660000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 368.12598835999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 368.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20O6.
