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

• ChemBase ID: 233985
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(C=O)cccc1OC)OC(C)C
• Canonical SMILES: COc1cccc(c1OC(C)C)C=O
• InChI: InChI=1S/C11H14O3/c1-8(2)14-11-9(7-12)5-4-6-10(11)13-3/h4-8H,1-3H3
• InChIKey: JRUKQVINIBATNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 75792-35-7
• MDL Number: MFCD02629693
• PubChem SID: 164289895
• PubChem CID: 3467841

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: 20.944561 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.288

Product Information

• Purity: 95%