3-tert-butyl-4-propoxybenzaldehyde

• ChemBase ID: 50088
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: c1(C(C)(C)C)c(ccc(c1)C=O)OCCC
• Canonical SMILES: CCCOc1ccc(cc1C(C)(C)C)C=O
• InChI: InChI=1S/C14H20O2/c1-5-8-16-13-7-6-11(10-15)9-12(13)14(2,3)4/h6-7,9-10H,5,8H2,1-4H3
• InChIKey: ANADHVZDFUGVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06246097
• PubChem SID: 162054851
• PubChem CID: 22619464

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: 25.71556 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