2-methoxycyclohex-2-en-1-one

• ChemBase ID: 797829
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C1(=O)C(=CCCC1)OC
• Canonical SMILES: COC1=CCCCC1=O
• InChI: InChI=1S/C7H10O2/c1-9-7-5-3-2-4-6(7)8/h5H,2-4H2,1H3
• InChIKey: KPVZWLCTHWRRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxycyclohex-2-en-1-one
• IUPAC Traditional name: 2-methoxycyclohex-2-en-1-one
• Synonyms: 2-Methoxy-cyclohex-2-enone

Database IDs

• CAS Number: 23740-37-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0801874
• LogD (pH = 7.4): 1.0801874
• Log P: 1.0801874
• Molar Refractivity: 36.0593 cm^3
• Polarizability: 13.423014 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%