3-(ethoxymethyl)-4-methoxybenzaldehyde

• ChemBase ID: 25047
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(ccc(c1)C=O)OC)COCC
• Canonical SMILES: CCOCc1cc(C=O)ccc1OC
• InChI: InChI=1S/C11H14O3/c1-3-14-8-10-6-9(7-12)4-5-11(10)13-2/h4-7H,3,8H2,1-2H3
• InChIKey: QNWBFWJFRDIZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethoxymethyl)-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-(ethoxymethyl)-4-methoxybenzaldehyde
• Synonyms: 3-(Ethoxymethyl)-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD03419347
• PubChem SID: 160988354
• PubChem CID: 3154169

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.7606616
• Log P: 1.7606616
• Molar Refractivity: 55.4209 cm^3
• Polarizability: 20.950588 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7606616

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.966

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%