4-butoxy-3-methoxybenzaldehyde

• ChemBase ID: 25890
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(ccc(c1)C=O)OCCCC)OC
• Canonical SMILES: CCCCOc1ccc(cc1OC)C=O
• InChI: InChI=1S/C12H16O3/c1-3-4-7-15-11-6-5-10(9-13)8-12(11)14-2/h5-6,8-9H,3-4,7H2,1-2H3
• InChIKey: VDQRSBASPLRAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-butoxy-3-methoxybenzaldehyde
• Synonyms: 4-Butoxy-3-methoxy-benzaldehyde; 4-Butoxy-3-methoxybenzaldehyde

Database IDs

• CAS Number: 51301-87-2
• MDL Number: MFCD01157219
• PubChem SID: 160989197
• PubChem CID: 2063822

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: 22.781742 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.037

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%