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| CAS No.: | 472-61-7 |
|---|---|
| Name: | Astaxanthin |
| Molecular Structure: | |
|
|
|
| Formula: | C40H52O4 |
| Molecular Weight: | 596.85 |
| Synonyms: | Astaxanthin(3,3-Dihydroxy-Beta,Beta-Carotene-4,4-Dione);Astaxanthin Discontinued; |
| EINECS: | 207-451-4 |
| Density: | 1.071 g/cm3 |
| Melting Point: | 215-216 °C |
| Boiling Point: | 774 °C at 760 mmHg |
| Flash Point: | 435.8 °C |
| Appearance: | Drak-purple solid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 24/25-36-26 |
| PSA: | 74.60000 |
| LogP: | 8.90540 |
(2E,4E,6E)-2,7-dimethyl-2,4,6-octatrienedial
A
(3S,3'S)-astaxanthin
B
(3R,3'S)-3,3′-dihydroxy-β,β′-caroten-4,4′-dione
| Conditions | Yield |
|---|---|
| With sodium methylate In methanol at 0 - 25℃; for 4h; | A 94.6% B 4.2 % Chromat. |
| In various solvent(s) for 20h; Heating; | A 97.7 % Chromat. B 2.1 % Chromat. |
| Conditions | Yield |
|---|---|
| Stage #1: C12H20O4; [(4E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxo-1-cyclohexen-1-yl)-3-methyl-2,4-pentadienyl]-triphenylphosphonium bromide With sodium methylate In methanol at 0℃; for 2h; Wittig Reaction; Stage #2: With acetic acid In methanol; water at 20 - 75℃; for 20h; Heating / reflux; | 83% |
(3S,3'S)-astaxanthin
| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol; dichloromethane for 1.16667h; Ambient temperature; | 73% |
| Conditions | Yield |
|---|---|
| 70.7% |
| Conditions | Yield |
|---|---|
| With sodium hydride In dichloromethane; isopropyl alcohol |
(3S,3'S)-astaxanthin
| Conditions | Yield |
|---|---|
| With hydrogenchloride In methanol at 40℃; |
3,4,3',4'-tetrahydroxy-β,β-carotene
(3S,3'S)-astaxanthin
| Conditions | Yield |
|---|---|
| With 2,3-dicyano-5,6-dichloro-p-benzoquinone In 1,4-dioxane |
(3S,3'S)-astaxanthin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: aq. HBr / CH2Cl2 / 0.17 h / 0 °C 3: 94.6 percent / NaOMe / methanol / 4 h / 0 - 25 °C View Scheme |
(3S,3'S)-astaxanthin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 2: 94.6 percent / NaOMe / methanol / 4 h / 0 - 25 °C View Scheme |
3,3'-dihydroxy-β,β-carotene-4,4'-dione
A
(3S,3'S)-astaxanthin
B
(3R,3'R)-3,3′-dihydroxy-β,β′-caroten-4,4′-dione
C
(3R,3'S)-3,3′-dihydroxy-β,β′-caroten-4,4′-dione
| Conditions | Yield |
|---|---|
| Resolution of racemate; |
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The Astaxanthin, with the CAS registry number 472-61-7, is also known as 3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione.It belongs to the product categories of Carotenoids;Intermediates & Fine Chemicals;Pharmaceuticals.Its EINECS number is 207-451-4.This chemical's molecular formula is C40H52O4 and molecular weight is 596.85. What's more,Its systematic name is Astaxanthin.Carotenoid pigment found mostly in animal organisms, but also occuring in plants; thought to be the precursor of Astaxanthin. Animal studies indicate that it reduces blood glucose and ameliorates several parameters of the diabetic metabolic syndrome.
Physical properties about Astaxanthin are: (1)ACD/LogP: 8.163; (2)# of Rule of 5 Violations: 2 ; (3)ACD/LogD (pH 5.5): 8.16; (4)ACD/LogD (pH 7.4): 8.16; (5)ACD/BCF (pH 5.5): 941812.00; (6)ACD/BCF (pH 7.4): 941800.60; (7)ACD/KOC (pH 5.5): 657252.60; (8)ACD/KOC (pH 7.4): 657244.70; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 12; (12)Index of Refraction: 1.595; (13)Molar Refractivity: 189.377 cm3; (14)Molar Volume: 557.098 cm3; (15)Surface Tension: 44.6749992370605 dyne/cm; (16)Density: 1.071 g/cm3; (17)Flash Point: 435.837 °C; (18)Enthalpy of Vaporization: 128.448 kJ/mol; (19)Boiling Point: 774.042 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
The Astaxanthin is harmful by inhalation, in contact with skin and if swallowed.It is irritating to eyes, respiratory system and skin. When you use it ,wear suitable protective clothing, avoid contact with skin and eyes.In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES:O=C2/C(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(/C(=O)C(O)CC1(C)C)C)C)C)C)C)C(C)(C)CC2O)C;
(2)Std. 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+;
(3)Std. InChIKey:MQZIGYBFDRPAKN-QISQUURKSA-N.
