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Molecule
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
Identifiers
CAS Registry Number
514-78-3
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 Key
FDSDTBUPSURDBL-DKLMTRRASA-N
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+
Names and Synonyms
- Canthaxanthin Common Name
- E 161g Synonym
- NSC 374110 Synonym
- C.I. 40850 Synonym
- Lucantin Red Synonym
- β,β-Carotene-4,4′-dione Synonym
- β-Carotene-4,4′-dione, all-trans- Synonym
- β-Carotene-4,4′-dione Synonym
- Carophyll red Synonym
- all-trans-Canthaxanthin Synonym
- Canthaxanthin Synonym
- 4,4′-Diketo-β-carotene Synonym
- Canthaxanthine Synonym
- 4,4′-Dioxo-β-carotene Synonym
- Roxanthin Red 10 Synonym
- C.I. Food Orange 8 Synonym
- Food Orange 8 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 564.85 g/mol | CAS Common Chemistry |
| 564.8540000000003 g/mol | RDKit | |
| 564.854 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 |
| 10.9638 | RDKit | |
| 10.25 | chempirical lib | |
| Molar Refractivity | 182.1719999999994 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 564.3967309039999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 564.85 g/mol. Edit any field — others recompute live.
