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CAS No.: | 7542-45-2 |
---|---|
Name: | ASTAXANTHIN |
Article Data: | 23 |
Molecular Structure: | |
Formula: | C40H52O4 |
Molecular Weight: | 596.85 |
Synonyms: | OVEOSTER;AXN;3,3-DIHYDROXY-B,B-CAROTENE-4,4-DIONE;3,3-DIHYDROXY-B,B-CAROTENE-4,4-DIONE;3,3-dihydro-beta,beta-carotene-4,4-dione;.beta.,.beta.-Carotene-4,4-dione, 3,3-dihydroxy-;Einecs 231-424-6;3,3-Dihydroxy-beta-carotene-4,4-dione |
EINECS: | 231-424-6 |
Density: | 1.071 g/cm3 |
Boiling Point: | 774 °C at 760 mmHg |
Flash Point: | 435.8 °C |
PSA: | 74.60000 |
LogP: | 8.90540 |
(2E,4E,6E)-2,7-dimethyl-2,4,6-octatrienedial
3,3'-dihydroxy-β,β-carotene-4,4'-dione
Conditions | Yield |
---|---|
Stage #1: (2E,4E,6E)-2,7-dimethyl-2,4,6-octatrienedial; [(4E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxo-1-cyclohexen-1-yl)-3-methyl-2,4-pentadienyl]-triphenylphosphonium bromide With ethyloxirane In isopropyl alcohol for 18h; Heating / reflux; Stage #2: In dichloromethane Heating / reflux; | 80% |
In various solvent(s) at 63℃; for 20h; Condensation; Wittig reaction; | 55% |
With ethyloxirane at 63℃; for 20h; | 54.7% |
Conditions | Yield |
---|---|
lipase PL (from Alcaligenes) In water at 45℃; for 72h; Product distribution / selectivity; Enzymatic reaction; | A 4% B 79.3% C 1% |
immobilized lipase In water at 45℃; for 96h; Product distribution / selectivity; Enzymatic reaction; | A 12.2% B 64% C 1% |
immobilized lipase of Phenyl Toyopearl In water at 45℃; for 96h; Product distribution / selectivity; Enzymatic reaction; | A 14.1% B 61.6% C 2.8% |
(2E,4E,6E)-2,7-dimethyl-2,4,6-octatrienedial
A
3,3'-dihydroxy-β,β-carotene-4,4'-dione
B
semi-astacene
C
Triphenylphosphine oxide
Conditions | Yield |
---|---|
Stage #1: (2E,4E,6E)-2,7-dimethyl-2,4,6-octatrienedial; [(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; dichloromethane at -5℃; for 19.6 - 20.5h; Stage #2: With acetic acid In methanol; dichloromethane Product distribution / selectivity; | A 75.8% B n/a C n/a |
Conditions | Yield |
---|---|
lipase OF (from Candida) In water at 45℃; for 240h; Product distribution / selectivity; Enzymatic reaction; | A 27.2% B 72.8% C 1% |
Conditions | Yield |
---|---|
With sodium bromate; sodium hydrogensulfite In chloroform at 20 - 30℃; for 3h; | 72.14% |
With sodium bromate; sodium hydrogensulfite In chloroform for 0.5h; | 51% |
Conditions | Yield |
---|---|
lipase OF (from Candida) In water at 45℃; for 72h; Product distribution / selectivity; Enzymatic reaction; | A 8.2% B 61.1% C 1% |
Conditions | Yield |
---|---|
lipase OF (from Candida) In water at 45℃; for 72h; Product distribution / selectivity; Enzymatic reaction; | A 10.5% B 42.6% C 1% |
immobilized lipase In water at 45℃; for 96h; Product distribution / selectivity; Enzymatic reaction; | A 2% B 23.6% C 1% |
Conditions | Yield |
---|---|
immobilized lipase In hexane; water at 45℃; for 72h; Product distribution / selectivity; Enzymatic reaction; | A 1% B 15.2% |
3,3'-dihydroxy-β,β-carotene-4,4'-dione
Conditions | Yield |
---|---|
With TX-100 In water Rate constant; Irradiation; |
Conditions | Yield |
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In benzene Rate constant; pulse radiolysis; |
The 3,3'-Dihydroxy-β,β-carotene-4,4'-dione with CAS registry number of 7542-45-2 is also called Astaxanthin. Its IUPAC name is 6-Hydroxy-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one,and systematic name is called 3,3'-Dihydroxy-β,β-carotene-4,4'-dione. Its EINECS registry number is 231-424-6.
Physical properties about 3,3'-Dihydro-beta,beta-carotene-4,4'-dione are: (1)ACD/LogP: 9.526; (2)# of Rule of 5 Violations: 2 ; (3)ACD/LogD (pH 5.5): 9.53; (4)ACD/LogD (pH 7.4): 9.53; (5)ACD/BCF (pH 5.5): 1000000.00; (6)ACD/BCF (pH 7.4): 1000000.00; (7)ACD/KOC (pH 5.5): 3625797.00; (8)ACD/KOC (pH 7.4): 3625797.00; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.575; (13)Molar Refractivity: 186.196 cm3; (14)Molar Volume: 563.125 cm3; (15)Surface Tension: 39.3440017700195 dyne/cm; (16)Density: 1.003 g/cm3; (17)Flash Point: 253.949 °C; (18)Enthalpy of Vaporization: 104.774 kJ/mol; (19)Boiling Point: 716.954 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
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)CCC1(C)C)C)C)C)C)C)C(C)(C)CC2)C;
(2)Std. 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+;
(3)Std. InChIKey:FDSDTBUPSURDBL-DKLMTRRASA-N.