(2Z)-4-[(1Z)-2,6,6-trimethylcyclohex-2-en-1-ylidene]but-2-en-2-yl acetate

• ChemBase ID: 179220
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: C1(CCC=C(/C/1=C\C=C(\C)/OC(=O)C)C)(C)C
• Canonical SMILES: CC(=O)O/C(=C\C=C\1/C(=CCCC1(C)C)C)/C
• InChI: InChI=1S/C15H22O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h7-9H,6,10H2,1-5H3/b12-8-,14-9+
• InChIKey: GNXFMTBIUUZXCR-WNEGCBGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-[(1Z)-2,6,6-trimethylcyclohex-2-en-1-ylidene]but-2-en-2-yl acetate
• IUPAC Traditional name: (2Z)-4-[(1Z)-2,6,6-trimethylcyclohex-2-en-1-ylidene]but-2-en-2-yl acetate

Database IDs

• CAS Number: 61693-39-8
• PubChem SID: 164235130
• PubChem CID: 20371353

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.99526
• LogD (pH = 7.4): 2.99526
• Log P: 2.99526
• Molar Refractivity: 73.6213 cm^3
• Polarizability: 27.680521 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Brown Syrup

DETAILS

Toronto Research Chemicals - T795985

Perfume and flavoring material.