2-[(2E,6E,10E,14E,18E,22E,26Z,30E,34E)-3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-Tetracontadecaen-1-Yl]-5,6-Dimethoxy-3-Methyl-1,4-Benzoquinone
[CAS# 27696-12-4]

Identification

• Name: 2-[(2E,6E,10E,14E,18E,22E,26Z,30E,34E)-3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-Tetracontadecaen-1-Yl]-5,6-Dimethoxy-3-Methyl-1,4-Benzoquinone
• Molecular Formula: C₅₉H₉₀O₄
• Molecular Weight: 863.34
• CAS Registry Number: 27696-12-4
• SMILES: CO\C1=C(/OC)C(=O)C(\C)=C(\C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C1=O
• 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+
• InChIKey: ACTIUHUUMQJHFO-NBZSDRGLSA-N

Properties

• Density: 0.972g/cm³ (Cal.)
• Boiling point: 868.993°C at 760 mmHg (Cal.)
• Flash point: 324.58°C (Cal.)
• Refractive index: 1.525 (Cal.)

References

• (1): Fraser MacMillan, Sylwia Kacprzak, Petra Hellwig, Stephane Grimaldi, Hartmut Michel and Martin Kaupp. Elucidating mechanisms in haem copper oxidases: The high-affinity Q binding site in quinol oxidase as studied by DONUT-HYSCORE spectroscopy and density functional theory, Faraday Discuss., 2011, 148, 315.