(6Z)-6-(3-methoxybutylidene)-1,5,5-trimethylcyclohex-1-ene

• ChemBase ID: 172961
• Molecular Formular: C14H24O
• Molecular Mass: 208.33976
• Monoisotopic Mass: 208.18271539
• SMILES: C1(CCC=C(/C/1=C\CC(C)OC)C)(C)C
• Canonical SMILES: COC(C/C=C/1\C(=CCCC1(C)C)C)C
• InChI: InChI=1S/C14H24O/c1-11-7-6-10-14(3,4)13(11)9-8-12(2)15-5/h7,9,12H,6,8,10H2,1-5H3/b13-9+
• InChIKey: UJJLMWKISWEECA-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6Z)-6-(3-methoxybutylidene)-1,5,5-trimethylcyclohex-1-ene
• IUPAC Traditional name: (6Z)-6-(3-methoxybutylidene)-1,5,5-trimethylcyclohex-1-ene
• Synonyms: (6Z)-6-(3-Methoxybutylidene)-1,5,5-trimethylcyclohexene; 4-(2,6,6-trimethyl-2-cyclohexen-1-ylidene)-butan-2-methoxy; retro-Methyl-α-ionol

Database IDs

• CAS Number: 945426-65-3
• PubChem SID: 164228871
• PubChem CID: 16752087

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5295177
• LogD (pH = 7.4): 3.5295177
• Log P: 3.5295177
• Molar Refractivity: 67.7276 cm^3
• Polarizability: 26.03588 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - M262610

An intermediate for synthesizing β-Damascenone.

REFERENCES

• Campagnole, M., et al.: Syn. Comm., 37, 1077 (2007).