3-(butan-2-yl)-4-ethoxybenzaldehyde

• ChemBase ID: 50095
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: c1(c(ccc(c1)C=O)OCC)C(CC)C
• Canonical SMILES: CCOc1ccc(cc1C(CC)C)C=O
• InChI: InChI=1S/C13H18O2/c1-4-10(3)12-8-11(9-14)6-7-13(12)15-5-2/h6-10H,4-5H2,1-3H3
• InChIKey: AGLGDRRSJFBBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butan-2-yl)-4-ethoxybenzaldehyde
• IUPAC Traditional name: 4-ethoxy-3-(sec-butyl)benzaldehyde
• Synonyms: 3-(sec-Butyl)-4-ethoxybenzaldehyde

Database IDs

• MDL Number: MFCD06246078
• PubChem SID: 162054858
• PubChem CID: 53409367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5744627
• LogD (pH = 7.4): 3.5744627
• Log P: 3.5744627
• Molar Refractivity: 62.6456 cm^3
• Polarizability: 23.871819 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false