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

• ChemBase ID: 311580
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(cc(C=O)cc1)OC)OC(CC)C
• Canonical SMILES: CCC(Oc1ccc(cc1OC)C=O)C
• InChI: InChI=1S/C12H16O3/c1-4-9(2)15-11-6-5-10(8-13)7-12(11)14-3/h5-9H,4H2,1-3H3
• InChIKey: HLWKDCMKTGMQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 722489-38-5
• MDL Number: MFCD02629662

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: 22.781593 Å^3
• Polar Surface Area: 35.53 Å^2