3-methoxy-4-(3-methylbutoxy)benzaldehyde

• ChemBase ID: 25896
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: c1(c(ccc(c1)C=O)OCCC(C)C)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCCC(C)C
• InChI: InChI=1S/C13H18O3/c1-10(2)6-7-16-12-5-4-11(9-14)8-13(12)15-3/h4-5,8-10H,6-7H2,1-3H3
• InChIKey: QMAVUZPWNRBYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(3-methylbutoxy)benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-(3-methylbutoxy)benzaldehyde
• Synonyms: 3-Methoxy-4-(3-methylbutoxy)benzaldehyde; 3-Methoxy-4-(3-methyl-butoxy)-benzaldehyde

Database IDs

• CAS Number: 114991-69-4
• MDL Number: MFCD01459894
• PubChem SID: 160989203
• PubChem CID: 673723

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9813237
• LogD (pH = 7.4): 2.9813237
• Log P: 2.9813237
• Molar Refractivity: 63.9906 cm^3
• Polarizability: 24.62229 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 3.436

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%