3-(butan-2-yloxy)benzaldehyde

• ChemBase ID: 312413
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(OC(CC)C)cc(C=O)ccc1
• Canonical SMILES: CCC(Oc1cccc(c1)C=O)C
• InChI: InChI=1S/C11H14O2/c1-3-9(2)13-11-6-4-5-10(7-11)8-12/h4-9H,3H2,1-2H3
• InChIKey: VDZAJWUUHHMPCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butan-2-yloxy)benzaldehyde
• IUPAC Traditional name: 3-(sec-butoxy)benzaldehyde
• Synonyms: 3-sec-butoxybenzaldehyde

Database IDs

• CAS Number: 915924-09-3
• MDL Number: MFCD08691916

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: 20.263515 Å^3
• Polar Surface Area: 26.3 Å^2