1,3,3-Trimethyl-2-[3,7,12,16-Tetramethyl-18-(2,6,6-Trimethyl-1-Cyclohexenyl)Octadeca-1,3,5,7,9,11,13,15,17-Nonaenyl]Cyclohexene
[CAS# 116-32-5]

Identification

• Name: 1,3,3-Trimethyl-2-[3,7,12,16-Tetramethyl-18-(2,6,6-Trimethyl-1-Cyclohexenyl)Octadeca-1,3,5,7,9,11,13,15,17-Nonaenyl]Cyclohexene
• Synonyms: 1,3,3-Trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-Tetramethyl-18-(2,6,6-Trimethyl-1-Cyclohexenyl)Octadeca-1,3,5,7,9,11,13,15,17-Nonaenyl]Cyclohexene; Hsdb 3264; Kpmk
• Molecular Formula: C₄₀H₅₆
• Molecular Weight: 536.88
• CAS Registry Number: 116-32-5 (31797-85-0)
• SMILES: CC1(C(=C(CCC1)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C2=C(CCCC2(C)C)C)C)C)C)C)C
• InChI: 1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
• InChIKey: OENHQHLEOONYIE-JLTXGRSLSA-N

Properties

• Density: 0.9±0.1g/cm³ (Cal.)
• Melting point: 178°C (Expl.)
• Boiling point: 654.7±22.0°C at 760 mmHg (Cal.)
• Flash point: 346.0±17.2°C (Cal.)

Safety Data

• Safety Description: Minimize contact.

References

• (1): Thomas LenzerCurrent address: Universität Siegen, Physikalische Chemie, Fachbereich 8 (Chemie-Biologie), Adolf-Reichwein-Str. 2, 57076 Siegen, Germany., Florian Ehlers, Mirko Scholz, Rainer Oswald and Kawon Oum. Assignment of carotene S* state features to the vibrationally hot ground electronic state, Phys. Chem. Chem. Phys., 2010, 12, 8832.