4-(2,6,6-Trimethyl-1-Cyclohexenyl)But-3-En-2-One
[CAS 35031-06-2]

Identification

• Name: 4-(2,6,6-Trimethyl-1-Cyclohexenyl)But-3-En-2-One
• Synonyms: (E)-4-(2,6,6-Trimethyl-1-Cyclohexenyl)But-3-En-2-One; W259519_Aldrich; Ls-871
• Molecular Formula: C₁₃H₂₀O
• Molecular Weight: 192.30
• CAS Registry Number: 35031-06-2
• EINECS: 252-325-4
• SMILES: CC(/C=C/C1=C(C)CCCC1(C)C)=O
• InChI: 1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
• InChIKey: PSQYTAPXSHCGMF-BQYQJAHWSA-N

Properties

• Density: 20 (Expl.)
• Melting point: -49°C (Expl.)
• Boiling point: 254.816°C at 760 mmHg (Cal.)
• Flash point: 112°C (Expl.)
• Refractive index: 1.52 (Expl.)

Safety Data

• Safety Description: WARNING: Irritates lungs, eyes, skin

References

• (1): Roman Kaiser. Meaningful Scents Around the World: Olfactory, Chemical, Biological, and Cultural ConsiderationsThis book takes the reader on a fascinating fragrant journey around the world to some of the exciting places the author has visited during his 30 years of olfactory research. Following an introductory section to the world of natural scents, including their biological meaning and history, the fragrance and flavor chemist, Roman Kaiser, who is renowned for his 'headspace' analytical technique, revisits some memorable scents.
• (2): Massimo E. Maffei, Jürg Gertsch and Giovanni Appendino. Plant volatiles: Production, function and pharmacology, Nat. Prod. Rep., 2011, 28, 1359.