(2E,4E,6E,8E,10E,12E)-2,7,11-Trimethyl-13-(2,6,6-Trimethyl-1-Cyclohexen-1-Yl)-2,4,6,8,10,12-Tridecahexaenal
[CAS# 1638-05-7]

Identification

• Name: (2E,4E,6E,8E,10E,12E)-2,7,11-Trimethyl-13-(2,6,6-Trimethyl-1-Cyclohexen-1-Yl)-2,4,6,8,10,12-Tridecahexaenal
• Synonyms: 12'-apo-β-carotenal
• Molecular Formula: C₂₅H₃₄O
• Molecular Weight: 350.54
• CAS Registry Number: 1638-05-7
• SMILES: O=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(\CCCC1(C)C)C)C)C)C
• InChI: 1S/C25H34O/c1-20(11-7-8-12-22(3)19-26)13-9-14-21(2)16-17-24-23(4)15-10-18-25(24,5)6/h7-9,11-14,16-17,19H,10,15,18H2,1-6H3/b8-7+,13-9+,17-16+,20-11+,21-14+,22-12+
• InChIKey: BQTOMHXDSCUCFR-PHPDKTIJSA-N

Properties

• Density: 0.949g/cm³ (Cal.)
• Boiling point: 503.143°C at 760 mmHg (Cal.)
• Flash point: 243.777°C (Cal.)
• Refractive index: 1.548 (Cal.)

References

• (1): Tomáš Polívka, Shanti Kaligotla, Pavel CháberaCurrent address: Department of Chemical Physics, Lund University, Sweden. and Harry A. Frank. An intramolecular charge transfer state of carbonyl carotenoids: implications for excited state dynamics of apo-carotenals and retinal, Phys. Chem. Chem. Phys., 2011, 13, 10787.