(5E,9E,13E)-6,10,14,18-Tetramethylnonadeca-5,9,13,17-Tetraen-2-One
[CAS# 3796-63-2]

Identification

• Classification: Organic raw materials >> Ketone compound
• Name: (5E,9E,13E)-6,10,14,18-Tetramethylnonadeca-5,9,13,17-Tetraen-2-One
• Synonyms: 6,10,14,18-Tetramethylnonadeca-5,9,13,17-Tetraen-2-One; Ea-0671; 5,9,13,17-Nonadecatetraen-2-One, 6,10,14,18-Tetramethyl-, (E,E,E)-
• Molecular Formula: C₂₃H₃₈O
• Molecular Weight: 330.55
• CAS Registry Number: 3796-63-2
• SMILES: C(\C(=C\CC\C(=C\CCC(=O)C)C)C)C/C=C(/CCC=C(C)C)C
• InChI: 1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+
• InChIKey: HUCXKZBETONXFO-NJFMWZAGSA-N

Properties

• Density: 0.9±0.1g/cm³ (Cal.)
• Boiling point: 442.2±24.0°C at 760 mmHg (Cal.)
• Flash point: 168.0±9.8°C (Cal.)

References

• (1): Robert Huenerbein, Birgitta Schirmer, Jonas Moellmann and Stefan Grimme. Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study, Phys. Chem. Chem. Phys., 2010, 12, 6940.