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

• ChemBase ID: 30201
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(OC(C)C)ccc(c1)C=O)COC
• Canonical SMILES: COCc1cc(C=O)ccc1OC(C)C
• InChI: InChI=1S/C12H16O3/c1-9(2)15-12-5-4-10(7-13)6-11(12)8-14-3/h4-7,9H,8H2,1-3H3
• InChIKey: ZLMBCJDHVZKHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03180281
• PubChem SID: 160993508
• PubChem CID: 22039361

CALCULATED PROPERTIES

• Log P: 2.1772366
• Molar Refractivity: 59.8397 cm^3
• Polarizability: 22.789871 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): 2.1772366
• LogD (pH = 7.4): 2.1772366

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false