3-butoxy-4-methoxybenzaldehyde

• ChemBase ID: 234185
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(ccc(c1)C=O)OC)OCCCC
• Canonical SMILES: COc1ccc(cc1OCCCC)C=O
• InChI: InChI=1S/C12H16O3/c1-3-4-7-15-12-8-10(9-13)5-6-11(12)14-2/h5-6,8-9H,3-4,7H2,1-2H3
• InChIKey: CSSRHTDXZIBTMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxy-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-butoxy-4-methoxybenzaldehyde
• Synonyms: 3-butoxy-4-methoxybenzaldehyde

Database IDs

• CAS Number: 34127-96-3
• MDL Number: MFCD00831062
• PubChem SID: 164290095
• PubChem CID: 592471

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6943047
• LogD (pH = 7.4): 2.6943047
• Log P: 2.6943047
• Molar Refractivity: 59.442 cm^3
• Polarizability: 22.781738 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 3.037

Product Information

• Purity: 95%