5-(butan-2-yl)-2-(cyclopropylmethoxy)benzaldehyde

• ChemBase ID: 50135
• Molecular Formular: C15H20O2
• Molecular Mass: 232.3181
• Monoisotopic Mass: 232.14632988
• SMILES: c1(cc(ccc1OCC1CC1)C(CC)C)C=O
• Canonical SMILES: CCC(c1ccc(c(c1)C=O)OCC1CC1)C
• InChI: InChI=1S/C15H20O2/c1-3-11(2)13-6-7-15(14(8-13)9-16)17-10-12-4-5-12/h6-9,11-12H,3-5,10H2,1-2H3
• InChIKey: VSPHRSGFZRCZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(butan-2-yl)-2-(cyclopropylmethoxy)benzaldehyde
• IUPAC Traditional name: 2-(cyclopropylmethoxy)-5-(sec-butyl)benzaldehyde
• Synonyms: 5-(sec-Butyl)-2-(cyclopropylmethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD06246071
• PubChem SID: 162054898
• PubChem CID: 53410180

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.998232
• Log P: 3.998232
• Molar Refractivity: 69.839 cm^3
• Polarizability: 26.827774 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.998232

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false