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

• ChemBase ID: 311614
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(C=O)cccc1OC)OC(CC)C
• Canonical SMILES: CCC(Oc1c(OC)cccc1C=O)C
• InChI: InChI=1S/C12H16O3/c1-4-9(2)15-12-10(8-13)6-5-7-11(12)14-3/h5-9H,4H2,1-3H3
• InChIKey: FHALBHJLYWQNFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 872183-67-0
• MDL Number: MFCD02629694

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: 22.784111 Å^3
• Polar Surface Area: 35.53 Å^2