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| CAS No.: | 7559-04-8 |
|---|---|
| Name: | D-ALPHA-TOCOPHERYLQUINONE |
| Molecular Structure: | |
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| Formula: | C29H50O3 |
| Molecular Weight: | 446.714 |
| Synonyms: | Metarene;Tocopherylquinone; |
| EINECS: | 231-450-8 |
| Density: | 0.947 g/cm3 |
| Boiling Point: | 535.8 °C at 760 mmHg |
| Flash Point: | 291.9 °C |
| Appearance: | clear amber viscous liquid |
| Safety: | 24/25 |
| PSA: | 54.37000 |
| LogP: | 7.76140 |
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Specification
The Alpha-tocopherylquinone, with the CAS registry number 7559-04-8, is also known as Metarene and Tocopherylquinone. It belongs to the product categories of Benzoquinones; Biochemistry; Vitamins. Its EINECS registry number is 231-450-8. This chemical's molecular formula is C29H50O3 and molecular weight is 446.71. What's more, its systematic name is called 2-(3-Hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione. Its classification codes are Anticoagulants; Antihypertensive agents; Antioxidants; Cardiovascular Agents; Hematologic Agents; Protective Agents; Reproductive Effect. Its appearance is clear amber viscous liquid. When you are using this chemical, you should avoid contacting with skin and eyes.
Physical properties about Alpha-tocopherylquinone are: (1)ACD/LogP: 10.42; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.42; (4)ACD/LogD (pH 7.4): 10.42; (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: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 135.34 cm3; (15)Molar Volume: 471.3 cm3; (16)Surface Tension: 34.2 dyne/cm; (17)Density: 0.947 g/cm3; (18)Flash Point: 291.9 °C; (19)Enthalpy of Vaporization: 93.43 kJ/mol; (20)Boiling Point: 535.8 °C at 760 mmHg; (21)Vapour Pressure: 1.02E-13 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C/1/C(=C(\C(=O)\C(=C\1CCC(O)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C
(2) InChI: InChI=1/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3
(3) InChIKey: LTVDFSLWFKLJDQ-UHFFFAOYAF