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Canthaxanthin
CAS: 514-78-3 | C40H52O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
514-78-3
Molecular Formula:
C40H52O2
Molecular Mass:
564.85 g/mol
Names and Synonyms:
Canthaxanthin
E 161g
NSC 374110
C.I. 40850
Lucantin Red
β,β-Carotene-4,4′-dione
β-Carotene-4,4′-dione, all-trans-
β-Carotene-4,4′-dione
Carophyll red
all-trans-Canthaxanthin
Canthaxanthin
4,4′-Diketo-β-carotene
Canthaxanthine
4,4′-Dioxo-β-carotene
Roxanthin Red 10
C.I. Food Orange 8
Food Orange 8
Identifiers:
SMILES:
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1=O
InChI:
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
Key Properties
Melting Point
211-212 °C @ Solvent: Chloroform, Ethanol
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 | 564.85 g/mol | CAS Common Chemistry |
| 564.8540000000003 g/mol | RDKit | |
| 564.3967309039999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Canthaxanthin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C(=O)CCC2(C)C)C)C)C)C)C)C(C)(C)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ | CAS Common Chemistry |
| InChI Key | InChIKey=FDSDTBUPSURDBL-DKLMTRRASA-N | CAS Common Chemistry |
| Melting Point | 211-212 °C @ Solvent: Chloroform, Ethanol | CAS Common Chemistry |
| Name | Canthaxanthin | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 10.96379999999999 | RDKit |
| Molar Refractivity | 182.1719999999994 | RDKit |
