3-(butan-2-yloxy)-4-methoxybenzaldehyde

• ChemBase ID: 266895
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(OC(CC)C)c(ccc(c1)C=O)OC
• Canonical SMILES: CCC(Oc1cc(C=O)ccc1OC)C
• InChI: InChI=1S/C12H16O3/c1-4-9(2)15-12-7-10(8-13)5-6-11(12)14-3/h5-9H,4H2,1-3H3
• InChIKey: QUTAHKMUOGGGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butan-2-yloxy)-4-methoxybenzaldehyde
• IUPAC Traditional name: 4-methoxy-3-(sec-butoxy)benzaldehyde
• Synonyms: 3-(butan-2-yloxy)-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD11168497
• PubChem SID: 164322805
• PubChem CID: 19068533

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.666311
• LogD (pH = 7.4): 2.666311
• Log P: 2.666311
• Molar Refractivity: 59.2598 cm^3
• Polarizability: 22.781586 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.817

Product Information

• Purity: 95%