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

• ChemBase ID: 306578
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(OC(C)C)ccc(c1)C=O)CO
• Canonical SMILES: OCc1cc(C=O)ccc1OC(C)C
• InChI: InChI=1S/C11H14O3/c1-8(2)14-11-4-3-9(6-12)5-10(11)7-13/h3-6,8,13H,7H2,1-2H3
• InChIKey: JQXDMMRPSMKGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-4-(propan-2-yloxy)benzaldehyde
• IUPAC Traditional name: 3-(hydroxymethyl)-4-isopropoxybenzaldehyde
• Synonyms: 3-(hydroxymethyl)-4-isopropoxybenzaldehyde

Database IDs

• CAS Number: 959237-03-7
• MDL Number: MFCD03180282

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5341101
• LogD (pH = 7.4): 1.5341101
• Log P: 1.5341101
• Molar Refractivity: 55.0885 cm^3
• Polarizability: 20.878565 Å^3
• Polar Surface Area: 46.53 Å^2