3-tert-butyl-5-methyl-4-propoxybenzaldehyde

• ChemBase ID: 15437
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: c1(c(c(cc(c1)C=O)C)OCCC)C(C)(C)C
• Canonical SMILES: CCCOc1c(C)cc(cc1C(C)(C)C)C=O
• InChI: InChI=1S/C15H22O2/c1-6-7-17-14-11(2)8-12(10-16)9-13(14)15(3,4)5/h8-10H,6-7H2,1-5H3
• InChIKey: JTKMIFYMTVDWOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-5-methyl-4-propoxybenzaldehyde
• IUPAC Traditional name: 3-tert-butyl-5-methyl-4-propoxybenzaldehyde
• Synonyms: 3-(tert-Butyl)-5-methyl-4-propoxybenzaldehyde

Database IDs

• MDL Number: MFCD06246091
• PubChem SID: 160978744
• PubChem CID: 28305719

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4658847
• LogD (pH = 7.4): 4.4658847
• Log P: 4.4658847
• Molar Refractivity: 72.0849 cm^3
• Polarizability: 27.482567 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