2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl acetate

• ChemBase ID: 102203
• Molecular Formular: C31H52O3
• Molecular Mass: 472.74278
• Monoisotopic Mass: 472.39164552
• SMILES: CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(OC(=O)C)c(C)c(C)c2O1
• Canonical SMILES: CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C
• InChI: InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3
• InChIKey: ZAKOWWREFLAJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl acetate
• IUPAC Traditional name: vitamin E acetate; tocopheryl acetate
• Synonyms: DL-α-TOCOPHEROL ACETATE; Vitamin E acetate; DL-α-TOCOPHEROL ACETATE POWDER; DL-alpha-Tocopheryl acetate; Vitamin E acetate; 维生素E乙酸盐

Database IDs

• CAS Number: 7695-91-2
• EC Number: 231-710-0
• MDL Number: MFCD00072042
• Beilstein Number: 97512
• Merck Index: 149495
• PubChem SID: 162088971
• PubChem CID: 2117

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.418544
• LogD (pH = 7.4): 10.418544
• Log P: 10.418544
• Molar Refractivity: 144.5256 cm^3
• Polarizability: 56.78112 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -28°C
• Boiling Point: >300°C
• Flash Point: 210°C(410°F)
• Density: 0.953 g/ml; 0.960
• Refractive Index: 1.4960

Safety Information

• Storage Condition: 2-8°C; Room Temperature (15-30°C), Desiccate
• Storage Warning: Air & Light Sensitive
• RTECS: GA8747000
• TSCA Listed: 是

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02100555

Cut with corn starch and hydrolyzed protein.