CAS No.303-98-0,Ubidecarenone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	303-98-0
Name:	Ubidecarenone
Article Data:	53

Formula:	C₅₉H₉₀O₄
Molecular Weight:	863.361
Synonyms:	Terekol;Heartcin;Udekinon Emitolon;Ensorb;Ubiquinone 10;Ubiquinone 10 (Coenzyme Q10);Udekinon;Co Q10;CoQ10;Ubiquinone 50;Bio-Quinon;Q 199;Inokiten;Coenzyme Q10;Neuquinone;Q 10;2,5-Cyclohexadiene-1,4-dione,2-[(2E,6E,10E,- 14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,- 31,35,39-decamethyl-2,6,10,14,18,22,26,30,34,- 38-tetracontadecaenyl]-5,6-dimethoxy-3- methyl-;Water soluble coenzyme Q10;Ubidecarenone (Coenzyme Q10) USP28;CO-Q10;Coenzyme Q10(Ubiquinone);Ubidecarenone Coenzyme Q10;Ube-Q;Adelir;Coezime Q10;
EINECS:	206-147-9
Density:	0.97 g/cm³
Melting Point:	49-51 °C
Boiling Point:	869 °C at 760 mmHg
Flash Point:	324.5 °C
Appearance:	yellow-orange crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	22-24/25-26
PSA:	52.60000
LogP:	17.85390

Synthetic route

: (1α,4α,4aβ,8aβ)-(all-E)-(3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-1,4,4a,8a-tetrahydro-6,7-dimethoxy-4a-methyl-1,4-methanonaphthalene-5,8-dione

: 303-98-0
ubidecarenone

Conditions

Conditions	Yield
In toluene for 0.5h; Heating;	100%

: 899809-10-0
2-hydroxy-3,4,5-trimethoxy-6-((2E)-decaprenyl)-toluene

: 303-98-0
ubidecarenone

Conditions

Conditions	Yield
With iron(III) chloride In dichloromethane; acetonitrile at 0 - 5℃; for 0.5h; Product distribution / selectivity;	100%
With iron(III) chloride In dichloromethane; water; acetonitrile at 0 - 5℃; for 0.5h; Product distribution / selectivity;	100%
With iron(III) chloride In di-isopropyl ether; water; ethyl acetate at 0 - 5℃; for 0.5h; Product distribution / selectivity;	95%

ubiquinone-10-containing raw material: ubiquinone-10-containing raw material

: 303-98-0
ubidecarenone

Conditions

Conditions	Yield
In ethanol; hexane at 25℃; for 0.733333h; Purification / work up;	99.8%

: 64634-91-9
1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-3,4-dimethoxy-2,5-bis(methoxymethoxy)-6-methylbenzene

: 303-98-0
ubidecarenone

Conditions

Conditions	Yield
With hydrogenchloride; iron(III) chloride In ethanol; hexane; water at 20℃; for 3h;	95%
With hydrogenchloride; air In methanol; hexane at 40℃; for 4h;	93%
With hydrogenchloride In methanol; hexane at 40℃; for 4h;	93%
With air; hydrogen cation Yield given. Multistep reaction;

: 400010-26-6
2-((2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-Decamethyl-tetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl)-5,6-dimethoxy-3-methyl-phenol

: 303-98-0
ubidecarenone

Conditions

Conditions	Yield
With salcomine; oxygen In N,N-dimethyl-formamide; toluene at 20℃; for 24h;	94%
With pyridine; oxygen; sodium carbonate; salcomine In toluene; acetonitrile for 16h; Product distribution / selectivity;	69%

: 75426-26-5, 992-78-9
ubiquinol

: 303-98-0
ubidecarenone

Conditions

Conditions	Yield
With sodium hydrogencarbonate at 50℃; pH=8; Temperature; pH-value;	90.6%
With oxygen In ethanol for 24h; Conversion of starting material;	46%
With oxygen; acetic acid In ethanol for 24h; Conversion of starting material;	41%

: 75-24-1
trimethylaluminum

: 202843-56-9
2-chloromethyl-5,6-dimethoxy-3-methyl-[1,4]benzoquinone

: 400010-22-2
(all-E)-2,6,10,14,18,22,26,30,34-nonamethyl-2,6,10,14,18,22,26,30,34-nonacontanonaen-38-yne

: 303-98-0
ubidecarenone

Conditions

Conditions	Yield
Stage #1: trimethylaluminum; (all-E)-2,6,10,14,18,22,26,30,34-nonamethyl-2,6,10,14,18,22,26,30,34-nonacontanonaen-38-yne With zirconocene dichloride In 1,2-dichloro-ethane at 23℃; for 1h; Stage #2: 2-chloromethyl-5,6-dimethoxy-3-methyl-[1,4]benzoquinone With n-butyllithium; Cl2Ni(PPh)2; triphenylphosphine In tetrahydrofuran at 23℃; for 1h; Further stages.;	90%
Stage #1: trimethylaluminum; (all-E)-2,6,10,14,18,22,26,30,34-nonamethyl-2,6,10,14,18,22,26,30,34-nonacontanonaen-38-yne; zirconocene dichloride In dichloromethane; chlorobenzene at -15 - 0℃; Stage #2: 2-chloromethyl-5,6-dimethoxy-3-methyl-[1,4]benzoquinone With bis(triphenylphosphine)nickel(II) chloride; n-butyllithium In tetrahydrofuran at -20℃; for 2h; Further stages.;	89%
Stage #1: trimethylaluminum; (all-E)-2,6,10,14,18,22,26,30,34-nonamethyl-2,6,10,14,18,22,26,30,34-nonacontanonaen-38-yne With methylalumoxane; rac-ethylenebis(1-indenyl)zirconium(IV) chloride In toluene at 20℃; for 22h; Negishi carboalumination; Stage #2: 2-chloromethyl-5,6-dimethoxy-3-methyl-[1,4]benzoquinone; bis(triphenylphosphine)nickel(II) chloride; n-butyllithium In tetrahydrofuran at -20℃; for 2h;	88%

...Expand

: 3,7,11,15,19,23,27,31,35,39-decamethyl-1-(3-isopropoxy-2-methyl-4,5,6-trimethoxyphenyl)tetraconta-2,6,10,14,18,22,26,30,34,38-decaene

: 303-98-0
ubidecarenone

Conditions

Conditions	Yield
With ammonium cerium (IV) nitrate; nitric acid In tetrahydrofuran; water; acetonitrile at 0℃; for 0.5h;	79%

: 70854-63-6
1,4-bis(benzyloxy)-2-{(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyl-5-[(4-methylphenyl)sulfonyl]tetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl}-5,6-dimethoxy-3-methylbenzene

: 303-98-0
ubidecarenone

Conditions

Conditions	Yield
With naphthalen-1-yl-lithium In tetrahydrofuran at -78℃; for 2h;	77%

: 94828-17-8
(2'E,6'E,10'E,14'E,18'E,22'E,26'E,30'E,34'E,38'E)-1-(3',7',11',15',19',23',27',31',35',39'-decamethyltetraconta-2',6',10',14',18',22',26',30',34',38'-decaenyl)-6-methyl-2,3,4,5-tetramethoxybenzene

: 303-98-0
ubidecarenone

Conditions

Conditions	Yield
With ceric ammoniumnitrate In dichloromethane; water; acetonitrile	72%
With ammonium cerium(IV) nitrate In dichloromethane; acetonitrile at 0℃; for 0.5h;	61%
With cerium(IV)diammonium nitrate; water In dichloromethane; acetonitrile at -5 - 3℃; for 1.28333h;

Raw Materials

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History

In 1957, Ubidecarenone was first discovered by Professor Fredrick L. Crane and colleagues at the University of Wisconsin–Madison Enzyme Institute. Its chemical structure was reported by Dr. Karl Folkers and coworkers at Merck in 1958; in 1968, Folkers became a Professor in the Chemistry Department at the University of Texas at Austin.

Consensus Reports

Reported in EPA TSCA Inventory.

Specification

Ubidecarenone, with the IUPAC Name of 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-Decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione, is one kind of fine powder. For being stable, it may be light or heat sensitive. Incompatible with strong oxidizing agents. It belongs to the Product Categories which include Drug bulk; Mixed Fatty Acids; Antioxidant; Benzoquinones; Biochemistry; Vitamin Related Compounds; Vitamins; Nutritional Supplements; Drugs & Medication; Fatty Acid Derivatives & Lipids; Glycerols; Steroids. Ubidecarenone can be widely used as antibacterial, antioxidant agent in food, cosmetics, dietary supplements industry.

Physical properties about Ubidecarenone are: (1)ACD/LogP: 19.119; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 19.12; (4)ACD/LogD (pH 7.4): 19.12; (5)ACD/BCF (pH 5.5): 1000000.00; (6)ACD/BCF (pH 7.4): 1000000.00; (7)ACD/KOC (pH 5.5): 10000000.00 ; (8)ACD/KOC (pH 7.4): 10000000.00; (9)#H bond acceptors: 4; (10)#Freely Rotating Bonds: 31; (11)Index of Refraction: 1.526; (12)Molar Refractivity: 272.647 cm³; (13)Molar Volume: 888.522 cm³ ; (14)Polarizability: 108.086 10-24cm³; (15)Surface Tension: 38.5900001525879 dyne/cm; (16)Density: 0.972 g/cm³; (17)Flash Point: 324.58 °C; (18)Enthalpy of Vaporization: 126.289 kJ/mol; (19)Boiling Point: 868.993 °C at 760 mmHg

You can still convert the following datas into molecular structure:
(1)InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+;
(2)InChIKey=ACTIUHUUMQJHFO-UPTCCGCDSA-N;
(3)SmilesC(C(=C/CCC(=C/CCC(=C/CCC(=C/CCC(=C/CCC(=C/CCC(=C/CCC(=C/CCC(=C/CC1=C(C(C(=C(C1=O)OC)OC)=O)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C\C=C(/C)C

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD	intramuscular	> 500mg/kg (500mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 769, 1972.
mouse	LD	intravenous	> 500mg/kg (500mg/kg)	LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)	Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 769, 1972.
mouse	LD	oral	> 4gm/kg (4000mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 769, 1972.
mouse	LD	subcutaneous	> 500mg/kg (500mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 769, 1972.
rat	LD	intramuscular	> 500mg/kg (500mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 769, 1972.
rat	LD	intravenous	> 250mg/kg (250mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 769, 1972.
rat	LD	oral	> 4gm/kg (4000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)	Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 769, 1972.
rat	LD	subcutaneous	> 500mg/kg (500mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)	Oyo Yakuri. Pharmacometrics. Vol. 6, Pg. 769, 1972.

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