4-methoxy-3-(propan-2-yloxy)benzaldehyde

• ChemBase ID: 17475
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(OC(C)C)c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1OC(C)C)C=O
• InChI: InChI=1S/C11H14O3/c1-8(2)14-11-6-9(7-12)4-5-10(11)13-3/h4-8H,1-3H3
• InChIKey: XLUAYJHDQOQHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(propan-2-yloxy)benzaldehyde
• IUPAC Traditional name: 3-isopropoxy-4-methoxybenzaldehyde
• Synonyms: 3-Isopropoxy-4-methoxy-benzaldehyde; 3-isopropoxy-4-methoxybenzaldehyde

Database IDs

• CAS Number: 34123-66-5
• MDL Number: MFCD00831061
• PubChem SID: 160980782
• PubChem CID: 592092

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1437886
• LogD (pH = 7.4): 2.1437886
• Log P: 2.1437886
• Molar Refractivity: 54.7358 cm^3
• Polarizability: 20.942049 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false