3-ethoxy-4-(3-methylbutoxy)benzaldehyde

• ChemBase ID: 35154
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: c1(c(ccc(c1)C=O)OCCC(C)C)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCCC(C)C
• InChI: InChI=1S/C14H20O3/c1-4-16-14-9-12(10-15)5-6-13(14)17-8-7-11(2)3/h5-6,9-11H,4,7-8H2,1-3H3
• InChIKey: JBGBOVKMZFRZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-(3-methylbutoxy)benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-(3-methylbutoxy)benzaldehyde
• Synonyms: 3-Ethoxy-4-(3-methylbutoxy)benzaldehyde

Database IDs

• MDL Number: MFCD10007539
• PubChem SID: 160998461
• PubChem CID: 13102915

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3381317
• LogD (pH = 7.4): 3.3381317
• Log P: 3.3381317
• Molar Refractivity: 68.7392 cm^3
• Polarizability: 26.463495 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false