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| CAS No.: | 1406-18-4 |
|---|---|
| Name: | Tocopherol |
| Molecular Structure: | |
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| Formula: | Unspecified |
| Molecular Weight: | 490.61600 |
| Synonyms: | naturalvitaminee;RAC-ALPHA-TOCOPHEROL;VITAMIN E (DL-FORM);(TOCOPHEROL);TOCOPHEROL, ALPHA-DL-;5,7,8-TRIMETHYLTOCOL;(+/-)-ALPHA-TOCOPHEROL;(+/-)-ALPHA-TOCOFEROL |
| EINECS: | 215-798-8 |
| Density: | 0.93 g/cm3 |
| Melting Point: | 3ºC |
| Boiling Point: | 210ºC at 0.1 mm Hg |
| Flash Point: | 210.2ºC |
| Appearance: | Tan, white granular powder |
| PSA: | 133.06000 |
| LogP: | 5.26540 |
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Specification
The Vitamin-E, with the CAS registry number 14638-18-7, has the systematic name of calcium bis[4-oxo-4-({(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl}oxy)butanoate]. And the molecular formula of the chemical is C66H106CaO10.
The characteristics of Vitamin-E are as followings: (1)ACD/LogP: 11.88; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 17; (6)Polar Surface Area: 72.83 ?2; (7)Flash Point: 187 °C; (8)Enthalpy of Vaporization: 97.39 kJ/mol; (9)Boiling Point: 625.8 °C at 760 mmHg; (10)Vapour Pressure: 1.58E-16 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Ca+2].[O-]C(=O)CCC(=O)Oc2c(c1c(O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC1)c(c2C)C)C.[O-]C(=O)CCC(=O)Oc2c(c(c1O[C@](CCc1c2C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C
(2)InChI: InChI=1/2C33H54O5.Ca/c2*1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35;/h2*22-24H,9-21H2,1-8H3,(H,34,35);/q;;+2/p-2/t2*23-,24-,33-;/m11./s1
(3)InChIKey: QEKBRBCVWVLFHH-ONGMHIRIBA