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

• ChemBase ID: 17472
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(cc(C=O)cc1)OC)OC(C)C
• Canonical SMILES: COc1cc(C=O)ccc1OC(C)C
• InChI: InChI=1S/C11H14O3/c1-8(2)14-10-5-4-9(7-12)6-11(10)13-3/h4-8H,1-3H3
• InChIKey: BSVXIKDDVDCMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2538-98-9
• MDL Number: MFCD00837588
• PubChem SID: 160980779
• PubChem CID: 708253

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: 20.942057 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%