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Molecule
Astaxanthin
CAS: 472-61-7 · C40H52O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 472-61-7
- Molecular Formula
- C40H52O4
- Molecular Mass
- 596.85 g/mol
Identifiers
CAS Registry Number
472-61-7
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)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O
InChI Key
MQZIGYBFDRPAKN-UWFIBFSHSA-N
InChI
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1
Names and Synonyms
- Astaxanthin Synonym
- β,β-Carotene-4,4′-dione, 3,3′-dihydroxy-, (3S,3′S)- Synonym
- β-Carotene-4,4′-dione, 3,3′-dihydroxy-, all-trans- Synonym
- Astaxanthin Synonym
- (3S,3′S)-3,3′-Dihydroxy-β,β-carotene-4,4′-dione Synonym
- Ovoester Synonym
- Astaxanthin, all-trans- Synonym
- (3S,3′S)-Astaxanthin Synonym
- all-trans-Astaxanthin Synonym
- trans-Astaxanthin Synonym
- (3S,3′S)-all-trans-Astaxanthin Synonym
- (3S,3′S)-Astaxanthin Synonym
- Carophyll Pink Synonym
- Natupink Synonym
- BioAstin oleoresin Synonym
- BioAstin Synonym
- Lucantin Pink Synonym
- AstaREAL Synonym
- NatuRose Synonym
- AstaXin Synonym
- Astared Synonym
- Astots 10O Synonym
- Astots 5O Synonym
- Aquasta Synonym
- (S,S)-Astaxanthin Synonym
- Astabio AR 5 Synonym
- AstaREAL A1010 Synonym
- Puresta W 05 Synonym
- Astareal ACT Synonym
- Astacarox Synonym
- Astabio AR 1 Synonym
- Astax S Synonym
- Astots ST Synonym
- all-trans-(3S,3′S)-Astaxanthin Synonym
- Sunactive AX 310 Synonym
- AstaZine Synonym
- Astots AWS Synonym
- Astots 50S Synonym
- Astabio AP1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 596.85 g/mol | CAS Common Chemistry |
| 596.8520000000003 g/mol | RDKit | |
| 596.852 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Astaxanthin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C(=O)C(O)CC2(C)C)C)C)C)C)C)C(C)(C)CC1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MQZIGYBFDRPAKN-UWFIBFSHSA-N | CAS Common Chemistry |
| Melting Point | 182.5 °C | CAS Common Chemistry |
| Name | Astaxanthin | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 8.905400000000004 | RDKit |
| 8.9054 | RDKit | |
| 9.67 | chempirical lib | |
| Molar Refractivity | 184.95159999999942 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 596.386560144 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 = 596.85 g/mol. Edit any field — others recompute live.
