3-[(2E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-en-1-yl acetate

• ChemBase ID: 158995
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: C1(CCC(C(=C1C(=O)/C=C/C)C)OC(=O)C)(C)C
• Canonical SMILES: C/C=C/C(=O)C1=C(C)C(CCC1(C)C)OC(=O)C
• InChI: InChI=1S/C15H22O3/c1-6-7-12(17)14-10(2)13(18-11(3)16)8-9-15(14,4)5/h6-7,13H,8-9H2,1-5H3/b7-6+
• InChIKey: GEDDTPMAMRHVHC-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-en-1-yl acetate
• IUPAC Traditional name: 3-[(2E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-en-1-yl acetate
• Synonyms: (2E)-1-[3-(Acetyloxy)-2,6,6-trimethyl-1-cyclohexen-1-yl]-2-buten-1-one; 4-Acetoxy-β-damascone

Database IDs

• CAS Number: 945426-71-1
• PubChem SID: 162253130
• PubChem CID: 16751934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2538395
• LogD (pH = 7.4): 3.2538395
• Log P: 3.2538395
• Molar Refractivity: 72.5668 cm^3
• Polarizability: 27.980951 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A164850

Fragrant compound.

REFERENCES

• Ohloff, G., et al.: Scent and Fragrances, 117 (1994)
• Williams, A., et al.: Perfumer Flavorist, 27, 18 (2002).