2-ethoxycyclohex-2-en-1-one

• ChemBase ID: 797830
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C1(=O)C(=CCCC1)OCC
• Canonical SMILES: CCOC1=CCCCC1=O
• InChI: InChI=1S/C8H12O2/c1-2-10-8-6-4-3-5-7(8)9/h6H,2-5H2,1H3
• InChIKey: PJLUWPNLDKJSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxycyclohex-2-en-1-one
• IUPAC Traditional name: 2-ethoxycyclohex-2-en-1-one
• Synonyms: 2-Ethoxy-cyclohex-2-enone

Database IDs

• CAS Number: 29941-82-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4369954
• LogD (pH = 7.4): 1.4369954
• Log P: 1.4369954
• Molar Refractivity: 40.8079 cm^3
• Polarizability: 15.260673 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%