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303-98-0

Basic Information
CAS No.: 303-98-0
Name: Ubidecarenone
Molecular Structure:
Molecular Structure of 303-98-0 (Ubidecarenone)
Formula: C59H90O4
Molecular Weight: 863.49
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
Solubility:
Appearance: yellow-orange crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 22-24/25-26
Transport Information:
PSA: 52.60000
LogP: 17.85390
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    303-98-0

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    Ubidecarenone

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    [Chemical molecular formula] C59H90O4 [ Molecular weight] 863.37 [CAS No.] 303-98-0 [Product specification] USP33/EP6/JP15/BP/CP [Description] As a small molecule organic compounds, Coenzyme Q10 exists in the mitochondria of animal and pla

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    Ubidecarenone Basic information Outline Discovery History Pharmacological effects Indications What role in the human body Toxicity Chemical Properties Application Production method Product Name:

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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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