4-methoxy-3-propoxybenzaldehyde

• ChemBase ID: 26052
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(ccc(c1)C=O)OC)OCCC
• Canonical SMILES: COc1ccc(cc1OCCC)C=O
• InChI: InChI=1S/C11H14O3/c1-3-6-14-11-7-9(8-12)4-5-10(11)13-2/h4-5,7-8H,3,6H2,1-2H3
• InChIKey: OQGTYVGUCWWYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-propoxybenzaldehyde
• IUPAC Traditional name: 4-methoxy-3-propoxybenzaldehyde
• Synonyms: 4-Methoxy-3-propoxybenzaldehyde

Database IDs

• CAS Number: 5922-56-5
• MDL Number: MFCD00831057
• PubChem SID: 160989359
• PubChem CID: 592109

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.249736
• LogD (pH = 7.4): 2.249736
• Log P: 2.249736
• Molar Refractivity: 54.841 cm^3
• Polarizability: 20.94219 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 2.508

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%