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Molecule
Capsanthin
CAS: 465-42-9 · C40H56O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 465-42-9
- Molecular Formula
- C40H56O3
- Molecular Mass
- 584.89 g/mol
Identifiers
CAS Registry Number
465-42-9
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/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1
InChI Key
VYIRVAXUEZSDNC-RDJLEWNRSA-N
InChI
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1
Names and Synonyms
- Capsanthin Common Name
- β,κ-Caroten-6′-one, 3,3′-dihydroxy-, (3R,3′S,5′R)- Synonym
- 2,4,6,8,10,12,14,16,18-Nonadecanonaen-1-one, 19-(4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethyl-, (all-E)- Synonym
- Capsanthin Synonym
- 2,4,6,8,10,12,14,16,18-Nonadecanonaen-1-one, 19-(4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-1-(5-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethyl- Synonym
- (3R,3′S,5′R)-3,3′-Dihydroxy-β,κ-caroten-6′-one Synonym
- all-trans-Capsanthin Synonym
- Orange Color 100OIL-EX Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 584.89 g/mol | CAS Common Chemistry |
| 584.8850000000003 g/mol | RDKit | |
| 584.885 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Capsanthin | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CC(O)CC1(C)C)C)C)C)C)C2(C)CC(O)CC2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VYIRVAXUEZSDNC-RDJLEWNRSA-N | CAS Common Chemistry |
| Melting Point | 90-100 °C | CAS Common Chemistry |
| Name | Capsanthin | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 9.806299999999997 | RDKit |
| 9.8063 | RDKit | |
| 10.62 | chempirical lib | |
| Molar Refractivity | 184.58559999999943 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.475 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 584.422945652 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 |
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200 ppm
180
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20
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| 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 = 584.89 g/mol. Edit any field — others recompute live.
