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3,3'-Dihydro-beta,beta-carotene-4,4'-dione
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Name

3,3'-Dihydro-beta,beta-carotene-4,4'-dione

 EINECS 231-424-6
CAS No. 7542-45-2 Density 1.071 g/cm3
PSA 74.60000 LogP 8.90540
Solubility N/A Melting Point N/A
Formula C40H52O4 Boiling Point 774 °C at 760 mmHg
Molecular Weight 596.85 Flash Point 435.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 7542-45-2 (ASTAXANTHIN) Hazard Symbols N/A
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

Article Data 23

3,3'-Dihydro-beta,beta-carotene-4,4'-dione Synthetic route

5056-17-7

(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

7542-45-2

3,3'-dihydroxy-β,β-carotene-4,4'-dione

Conditions
ConditionsYield
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%
astaxanthin esters

astaxanthin esters

538-23-8

tricaprilin

A

astaxanthin octanoic acid monoester

B

7542-45-2

3,3'-dihydroxy-β,β-carotene-4,4'-dione

C

di-O-octanoyl-all-trans-astaxanthin

Conditions
ConditionsYield
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%
5056-17-7

(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

A

7542-45-2

3,3'-dihydroxy-β,β-carotene-4,4'-dione

B

106776-90-3

semi-astacene

C

791-28-6

Triphenylphosphine oxide

Conditions
ConditionsYield
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
538-23-8

tricaprilin

astaxanthin oleic acid diester

A

astaxanthin octanoic acid monoester

B

7542-45-2

3,3'-dihydroxy-β,β-carotene-4,4'-dione

C

di-O-octanoyl-all-trans-astaxanthin

Conditions
ConditionsYield
lipase OF (from Candida) In water at 45℃; for 240h; Product distribution / selectivity; Enzymatic reaction;A 27.2%
B 72.8%
C 1%
144-68-3

zeaxanthin

7542-45-2

3,3'-dihydroxy-β,β-carotene-4,4'-dione

Conditions
ConditionsYield
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%
124-07-2

Octanoic acid

astaxanthin oleic acid diester

A

astaxanthin octanoic acid monoester

B

7542-45-2

3,3'-dihydroxy-β,β-carotene-4,4'-dione

C

di-O-octanoyl-all-trans-astaxanthin

Conditions
ConditionsYield
lipase OF (from Candida) In water at 45℃; for 72h; Product distribution / selectivity; Enzymatic reaction;A 8.2%
B 61.1%
C 1%
astaxanthin esters

astaxanthin esters

124-07-2

Octanoic acid

A

astaxanthin octanoic acid monoester

B

7542-45-2

3,3'-dihydroxy-β,β-carotene-4,4'-dione

C

di-O-octanoyl-all-trans-astaxanthin

Conditions
ConditionsYield
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%
astaxanthin esters

astaxanthin esters

538-23-8

tricaprilin

A

astaxanthin octanoic acid monoester

B

7542-45-2

3,3'-dihydroxy-β,β-carotene-4,4'-dione

Conditions
ConditionsYield
immobilized lipase In hexane; water at 45℃; for 72h; Product distribution / selectivity; Enzymatic reaction;A 1%
B 15.2%

astaxanthin cation radical

7542-45-2

3,3'-dihydroxy-β,β-carotene-4,4'-dione

Conditions
ConditionsYield
With TX-100 In water Rate constant; Irradiation;
502-65-8

lycopene

astaxanthin cation radical

A

7542-45-2

3,3'-dihydroxy-β,β-carotene-4,4'-dione

B

lycopene radical cation

Conditions
ConditionsYield
In benzene Rate constant; pulse radiolysis;

3,3'-Dihydro-beta,beta-carotene-4,4'-dione Specification

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.

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