2-[4-(3-methylbutoxy)phenyl]-2-oxoacetaldehyde

• ChemBase ID: 806666
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(=O)(C=O)c1ccc(cc1)OCCC(C)C
• Canonical SMILES: O=CC(=O)c1ccc(cc1)OCCC(C)C
• InChI: InChI=1S/C13H16O3/c1-10(2)7-8-16-12-5-3-11(4-6-12)13(15)9-14/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: VKPQDFOISBWIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-methylbutoxy)phenyl]-2-oxoacetaldehyde
• IUPAC Traditional name: 2-[4-(3-methylbutoxy)phenyl]-2-oxoacetaldehyde
• Synonyms: [4-(3-METHYL-BUTOXY)-PHENYL]-OXO-ACETALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 14.499513
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0738108
• LogD (pH = 7.4): 3.0738108
• Log P: 3.0738108
• Molar Refractivity: 62.2025 cm^3
• Polarizability: 24.013515 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%