3-butoxycyclohex-2-en-1-one

• ChemBase ID: 73638
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: O=C1C=C(OCCCC)CCC1
• Canonical SMILES: CCCCOC1=CC(=O)CCC1
• InChI: InChI=1S/C10H16O2/c1-2-3-7-12-10-6-4-5-9(11)8-10/h8H,2-7H2,1H3
• InChIKey: HQFGJBVERCJECK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxycyclohex-2-en-1-one
• IUPAC Traditional name: 3-butoxycyclohex-2-en-1-one
• Synonyms: 1-Butoxy-3-oxocyclohex-2-ene; 3-Butoxycyclohex-2-en-1-one

Database IDs

• CAS Number: 16493-04-2
• MDL Number: MFCD00190682
• PubChem SID: 162038557
• PubChem CID: 85454

CALCULATED PROPERTIES

• Acid pKa: 17.902714
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0959897
• LogD (pH = 7.4): 2.0959897
• Log P: 2.0959897
• Molar Refractivity: 50.0118 cm^3
• Polarizability: 18.940886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant