2-(butan-2-yloxy)benzaldehyde

• ChemBase ID: 311601
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(c(C=O)cccc1)OC(CC)C
• Canonical SMILES: CCC(Oc1ccccc1C=O)C
• InChI: InChI=1S/C11H14O2/c1-3-9(2)13-11-7-5-4-6-10(11)8-12/h4-9H,3H2,1-2H3
• InChIKey: NHIGQSREBZKSAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yloxy)benzaldehyde
• IUPAC Traditional name: 2-(sec-butoxy)benzaldehyde
• Synonyms: 2-sec-butoxybenzaldehyde

Database IDs

• CAS Number: 22921-59-1
• MDL Number: MFCD02629688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8239822
• LogD (pH = 7.4): 2.8239822
• Log P: 2.8239822
• Molar Refractivity: 52.7966 cm^3
• Polarizability: 20.265463 Å^3
• Polar Surface Area: 26.3 Å^2