4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-Hydroxy-2,6,6-Trimethyl-1-Cyclohexenyl)-3,7,12,16-Tetramethyloctadeca-1,3,5,7,9,11,13,15,17-Nonaenyl]-3,5,5-Trimethylcyclohex-2-En-1-Ol
[CAS# 38327-39-8]

Identification

• Name: 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-Hydroxy-2,6,6-Trimethyl-1-Cyclohexenyl)-3,7,12,16-Tetramethyloctadeca-1,3,5,7,9,11,13,15,17-Nonaenyl]-3,5,5-Trimethylcyclohex-2-En-1-Ol
• Synonyms: 4-[18-(4-Hydroxy-2,6,6-Trimethyl-1-Cyclohexenyl)-3,7,12,16-Tetramethyloctadeca-1,3,5,7,9,11,13,15,17-Nonaenyl]-3,5,5-Trimethylcyclohex-2-En-1-Ol; 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-Hydroxy-2,6,6-Trimethyl-1-Cyclohexenyl)-3,7,12,16-Tetramethyl-Octadeca-1,3,5,7,9,11,13,15,17-Nonaenyl]-3,5,5-Trimethyl-Cyclohex-2-En-1-Ol; 4-[18-(4-Hydroxy-2,6,6-Trimethyl-1-Cyclohexenyl)-3,7,12,16-Tetramethyl-Octadeca-1,3,5,7,9,11,13,15,17-Nonaenyl]-3,5,5-Trimethyl-Cyclohex-2-En-1-Ol
• Molecular Formula: C₄₀H₅₆O₂
• Molecular Weight: 568.88
• CAS Registry Number: 38327-39-8
• SMILES: CC1(C(C(=CC(C1)O)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C2=C(CC(CC2(C)C)O)C)C)C)C)C)C
• InChI: 1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
• InChIKey: KBPHJBAIARWVSC-DKLMTRRASA-N

Properties

• Density: 1.005g/cm³ (Cal.)
• Boiling point: 702.266°C at 760 mmHg (Cal.)
• Flash point: 269.068°C (Cal.)

References

• (1): Tobias Kind, Martin Scholz, Oliver Fiehn. How Large Is the Metabolome? A Critical Analysis of Data Exchange Practices in Chemistry, PLoS ONE 4(5): e5440