4-methoxy-3-(methoxymethyl)benzaldehyde

• ChemBase ID: 24764
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(c(ccc(c1)C=O)OC)COC
• Canonical SMILES: COCc1cc(C=O)ccc1OC
• InChI: InChI=1S/C10H12O3/c1-12-7-9-5-8(6-11)3-4-10(9)13-2/h3-6H,7H2,1-2H3
• InChIKey: SSPSDHKFVVPEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(methoxymethyl)benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-(methoxymethyl)benzaldehyde
• Synonyms: 4-Methoxy-3-(methoxymethyl)benzaldehyde

Database IDs

• CAS Number: 76646-41-8
• MDL Number: MFCD01822195
• PubChem SID: 160988071
• PubChem CID: 708243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4038537
• LogD (pH = 7.4): 1.4038537
• Log P: 1.4038537
• Molar Refractivity: 50.6723 cm^3
• Polarizability: 19.11224 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