3-(tert-butoxy)benzaldehyde

• ChemBase ID: 813089
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(cc(ccc1)OC(C)(C)C)C=O
• Canonical SMILES: O=Cc1cccc(c1)OC(C)(C)C
• InChI: InChI=1S/C11H14O2/c1-11(2,3)13-10-6-4-5-9(7-10)8-12/h4-8H,1-3H3
• InChIKey: SKELHDLJYLXUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butoxy)benzaldehyde
• IUPAC Traditional name: 3-(tert-butoxy)benzaldehyde
• Synonyms: 3-TERT-BUTOXY-BENZALDEHYDE

Database IDs

• CAS Number: 50823-91-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5820365
• LogD (pH = 7.4): 2.5820365
• Log P: 2.5820365
• Molar Refractivity: 52.9108 cm^3
• Polarizability: 20.263367 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%