Name: Canthaxanthin
SKU: 514-78-3

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Basic Information

Molecular Structure:
CAS No.:	514-78-3
Name:	Canthaxanthin
Article Data:	46

Formula:	C₄₀H₅₂O₂
Molecular Weight:	564.852
Synonyms:	b-Carotene-4,4'-dione (6CI);b-Carotene-4,4'-dione, all-trans-(8CI);4,4'-Diketo-b-carotene;4,4'-Dioxo-b-carotene;C.I. 40850;C.I. Food Orange 8;Carophyll red;E 161g;Food Orange 8;Lucantin Red;NSC 374110;Roxanthin Red10;all-trans-Canthaxanthin;
EINECS:	208-187-2
Density:	1.003 g/cm³
Melting Point:	217～218℃
Boiling Point:	717 °C at 760 mmHg
Flash Point:	253.9 °C
Appearance:	purple to reddish-violet
Risk Codes:	R25; R36/37/38
PSA:	34.14000
LogP:	10.96380

Synthetic route

: 7235-40-7
beta-carotene

: 514-78-3
canthaxanthin

Conditions

Conditions	Yield
With cerium(IV) oxide; sulfuric acid; potassium iodide In dichloromethane; water at 0℃; under 760.051 Torr; for 2.5h; Reagent/catalyst; Temperature; UV-irradiation;	99.5%
With sulfuric acid; copper(II) sulfate; potassium iodide In dichloromethane; water at -5 - 45℃; under 760.051 Torr; for 4h; Temperature; Reagent/catalyst; Green chemistry;	98.05%
With dihydrogen peroxide; potassium iodide; lithium hydroxide In dichloromethane; water at -5 - 45℃; under 760.051 Torr; for 5.5h; Catalytic behavior; Temperature; Reagent/catalyst; Green chemistry;	98.05%

: 161023-01-4
β-carotene

: 514-78-3
canthaxanthin

Conditions

Conditions	Yield
With Aminoiminomethanesulfinic acid In dichloromethane; water at 20 - 40℃; for 17h; Temperature; Industrial scale;	94.66%

: 5056-17-7
(2E,4E,6E)-2,7-dimethyl-2,4,6-octatrienedial

: C19H31O4P

: 514-78-3
canthaxanthin

Conditions

Conditions	Yield
With sodium t-butanolate In dimethyl sulfoxide; toluene at -20℃; for 6h; Reagent/catalyst; Temperature; Solvent;	92.1%

: 7,8,7',8'-tetrahydro-8,8'-dimethoxy-canthaxanthin

: 514-78-3
canthaxanthin

Conditions

Conditions	Yield
With sodium hydroxide; hydrogen bromide In n-heptane; dichloromethane	82%

: 5056-17-7
(2E,4E,6E)-2,7-dimethyl-2,4,6-octatrienedial

: 63184-93-0
(2E,4E)-<5-(2,6,6-trimethyl-3-oxo-1-cyclohexen-1-yl)-3-methyl-2,4-pentadien-1-yl>triphenylphosphonium bromide

: 514-78-3
canthaxanthin

Conditions

Conditions	Yield
With sodium methylate In methanol; dichloromethane at -10℃; for 1h;	78%

aqueous sodium chloride: aqueous sodium chloride

: 3-methyl-5-(2,6,6-trimethyl-3-oxocyclohex-1-enyl)-2,4-pentadienylphosphonic acid, diethyl ester

: 5056-17-7
(2E,4E,6E)-2,7-dimethyl-2,4,6-octatrienedial

: 71-43-2
benzene

: 514-78-3
canthaxanthin

Conditions

Conditions	Yield
With potassium tert-butylate In tetrahydrofuran; chloroform	52%

...Expand

: 128-08-5
N-Bromosuccinimide

: 92-53-5
4-Phenylmorpholine

: 64-17-5
ethanol

: 67-66-3
chloroform

: 7235-40-7
beta-carotene

: 514-78-3
canthaxanthin

Conditions

Conditions	Yield
at -18℃; Reaktion ueber mehrere Stufen;

...Expand

: 105819-60-1
5,6;5',6'-diseco-β,β-carotene-4,6,4',6'-tetraone

: 514-78-3
canthaxanthin

Conditions

Conditions	Yield
With potassium hydroxide; benzene

: 3297-24-3, 16962-72-4, 71629-79-3
4',5'-didehydro-4,5'-retro-β,β-carotene

: 514-78-3
canthaxanthin

Conditions

Conditions	Yield
(i) NBS, AcOH, PhNMe2, (ii) KOH, MeOH, benzene; Multistep reaction;

: all-trans canthaxanthin radical cation

: 514-78-3
canthaxanthin

Conditions

Conditions	Yield
With TX-100 In water Rate constant; Irradiation;
With puerarin dianion In methanol; chloroform at 25℃; Thermodynamic data; Kinetics; Reagent/catalyst;

Raw Materials

771-29-9

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Specification

The CAS registry number of Canthaxanthin is 514-78-3. Its EINECS registry number is 208-187-2. The IUPAC name is 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one. In addition, the molecular formula is C₄₀H₅₂O₂ and the molecular weight is 564.84. It is also called beta-carotene-4,4'-dione, all-trans-. What's more, it is a carotenoid pigment widely distributed in nature. It should be stored in sealed container, and put in a cool, ventilated and dry place. Moreover, keep it away from the fire and heat source, and avoid the direct sunlight.

Physical properties about this chemical are: (1)ACD/LogP: 10.69; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 10.69; (4)ACD/LogD (pH 7.4): 10.69; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 10; (11)Polar Surface Area: 34.14 Å²; (12)Index of Refraction: 1.575; (13)Molar Refractivity: 186.19 cm³; (14)Molar Volume: 563.1 cm³; (15)Polarizability: 73.81 ×10^-24cm³; (16)Surface Tension: 39.3 dyne/cm; (17)Density: 1.003 g/cm³; (18)Flash Point: 253.9 °C; (19)Enthalpy of Vaporization: 104.77 kJ/mol; (20)Boiling Point: 717 °C at 760 mmHg; (21)Vapour Pressure: 2.09E-20 mmHg at 25°C.

Preparation of Canthaxanthin: It was first isolated in edible mushrooms. It has also been found in green algae, bacteria, crustaceans, and fish such as carp, golden mullet, seabream and trush wrasse. In addition, it can be prepared by (2E,4E,6E)-2,7-dimethyl-octa-2,4,6-trienedial and (2E,4E)-[5-(2,6,6-trimethyl-3-oxo-1-cyclohexen-1-yl)-3-methyl-2,4-pentadien-1-yl]triphenylphosphonium bromide. This reaction will need reagent NaOCH₃, and solvents CH₂Cl₂ and methanol. The reaction time is 1 hour at reaction temperature of -10 °C. The yield is about 78%.

Canthaxanthin can be prepared by (2E,4E,6E)-2,7-dimethyl-octa-2,4,6-trienedial and (2E,4E)-[5-(2,6,6-trimethyl-3-oxo-1-cyclohexen-1-yl)-3-methyl-2,4-pentadien-1-yl]triphenylphosphonium bromide.

Uses of Canthaxanthin: it is used in farm-raised trout. And it also can be used in combination with astaxanthin for some salmon feeds. In addition, it can be used as an oral suntanning agent, a food and drug coloring agent, a feed and food additive.

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)InChI: InChI=1/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)InChIKey: FDSDTBUPSURDBL-OQWFGLAJBT

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
man	TDLo	oral	86mg/kg/15W-I (86mg/kg)	SENSE ORGANS AND SPECIAL SENSES: "RETINAL CHANGES (PIGMENTARY DEPOSITIONS, RETINITIS, OTHER): EYE"	Medical Journal of Australia. Vol. 143, Pg. 622, 1985.
mouse	LD50	oral	10gm/kg (10000mg/kg)		Scientia Pharmaceutica. Vol. 47, Pg. 39, 1979.

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Specification