5-(butan-2-yl)-2-methoxybenzaldehyde

• ChemBase ID: 50132
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: c1(cc(ccc1OC)C(CC)C)C=O
• Canonical SMILES: CCC(c1ccc(c(c1)C=O)OC)C
• InChI: InChI=1S/C12H16O2/c1-4-9(2)10-5-6-12(14-3)11(7-10)8-13/h5-9H,4H2,1-3H3
• InChIKey: RUNRWJJIDVWRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 145742-40-1
• MDL Number: MFCD06246085
• PubChem SID: 162054895
• PubChem CID: 53410182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2176547
• LogD (pH = 7.4): 3.2176547
• Log P: 3.2176547
• Molar Refractivity: 57.897 cm^3
• Polarizability: 22.028976 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false