3-(hydroxymethyl)-4-propoxybenzaldehyde

• ChemBase ID: 312611
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(c(ccc(c1)C=O)OCCC)CO
• Canonical SMILES: CCCOc1ccc(cc1CO)C=O
• InChI: InChI=1S/C11H14O3/c1-2-5-14-11-4-3-9(7-12)6-10(11)8-13/h3-4,6-7,13H,2,5,8H2,1H3
• InChIKey: HLQBRHXEHNHRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-4-propoxybenzaldehyde
• IUPAC Traditional name: 3-(hydroxymethyl)-4-propoxybenzaldehyde
• Synonyms: 3-(hydroxymethyl)-4-propoxybenzaldehyde

Database IDs

• CAS Number: 915921-81-2
• MDL Number: MFCD08753026

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6400574
• LogD (pH = 7.4): 1.6400574
• Log P: 1.6400574
• Molar Refractivity: 55.1937 cm^3
• Polarizability: 20.878708 Å^3
• Polar Surface Area: 46.53 Å^2