3-ethoxy-4-(2-methylpropoxy)benzaldehyde

• ChemBase ID: 231814
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: c1(c(OCC(C)C)ccc(c1)C=O)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCC(C)C
• InChI: InChI=1S/C13H18O3/c1-4-15-13-7-11(8-14)5-6-12(13)16-9-10(2)3/h5-8,10H,4,9H2,1-3H3
• InChIKey: BVHHJYYHHQIPCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-(2-methylpropoxy)benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-(2-methylpropoxy)benzaldehyde
• Synonyms: 3-Ethoxy-4-isobutoxy-benzaldehyde

Database IDs

• CAS Number: 93567-91-0
• MDL Number: MFCD03982042
• PubChem SID: 164287724
• PubChem CID: 2172084

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9715168
• LogD (pH = 7.4): 2.9715168
• Log P: 2.9715168
• Molar Refractivity: 64.0612 cm^3
• Polarizability: 24.622126 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 21 - 23°C
• Hydrophobicity(logP): 3.436

Product Information

• Purity: 95%