ethyl 2-[(1E)-cycloheptylidene]acetate

• ChemBase ID: 302494
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: CCOC(=O)C=C1CCCCCC1
• Canonical SMILES: CCOC(=O)C=C1CCCCCC1
• InChI: InChI=1S/C11H18O2/c1-2-13-11(12)9-10-7-5-3-4-6-8-10/h9H,2-8H2,1H3
• InChIKey: RAWVIWMURMZEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(1E)-cycloheptylidene]acetate
• IUPAC Traditional name: ethyl 2-[(1E)-cycloheptylidene]acetate
• Synonyms: Ethyl cycloheptylideneacetate; 环庚烯基乙酸乙酯

Database IDs

• CAS Number: 1903-23-7
• EC Number: 000-000-0
• MDL Number: MFCD02093941
• Beilstein Number: 2088922

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2135277
• LogD (pH = 7.4): 3.2135277
• Log P: 3.2135277
• Molar Refractivity: 53.3664 cm^3
• Polarizability: 20.782658 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-116°C/10mm
• Refractive Index: 1.4818

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%