3-(3-methoxybutanoyl)-2,4,4-trimethylcyclohex-2-en-1-yl acetate

• ChemBase ID: 159400
• Molecular Formular: C16H26O4
• Molecular Mass: 282.37524
• Monoisotopic Mass: 282.18310931
• SMILES: C1(CCC(C(=C1C(=O)CC(C)OC)C)OC(=O)C)(C)C
• Canonical SMILES: COC(CC(=O)C1=C(C)C(CCC1(C)C)OC(=O)C)C
• InChI: InChI=1S/C16H26O4/c1-10(19-6)9-13(18)15-11(2)14(20-12(3)17)7-8-16(15,4)5/h10,14H,7-9H2,1-6H3
• InChIKey: DXMNIZXYQAHBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxybutanoyl)-2,4,4-trimethylcyclohex-2-en-1-yl acetate
• IUPAC Traditional name: 3-(3-methoxybutanoyl)-2,4,4-trimethylcyclohex-2-en-1-yl acetate
• Synonyms: 1-[3-(Acetyloxy)-2,6,6-trimethyl-1-cyclohexen-1-yl]-3-methoxy-1-butanone

Database IDs

• CAS Number: 945426-70-0
• PubChem SID: 162253535
• PubChem CID: 16751933

CALCULATED PROPERTIES

• Acid pKa: 18.900291
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5903778
• LogD (pH = 7.4): 2.5903778
• Log P: 2.5903778
• Molar Refractivity: 77.8172 cm^3
• Polarizability: 30.765223 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Syrup

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - A187350

An intermediate for synthesizing β-Damascenone.

REFERENCES

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