5-tert-butyl-2-propoxybenzaldehyde

• ChemBase ID: 50127
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: c1(cc(C(C)(C)C)ccc1OCCC)C=O
• Canonical SMILES: CCCOc1ccc(cc1C=O)C(C)(C)C
• InChI: InChI=1S/C14H20O2/c1-5-8-16-13-7-6-12(14(2,3)4)9-11(13)10-15/h6-7,9-10H,5,8H2,1-4H3
• InChIKey: HIIBFAOXSVVQPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-propoxybenzaldehyde
• IUPAC Traditional name: 5-tert-butyl-2-propoxybenzaldehyde
• Synonyms: 5-(tert-Butyl)-2-propoxybenzaldehyde

Database IDs

• MDL Number: MFCD06246098
• PubChem SID: 162054890
• PubChem CID: 53410185

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9524636
• LogD (pH = 7.4): 3.9524636
• Log P: 3.9524636
• Molar Refractivity: 67.0437 cm^3
• Polarizability: 25.716545 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false