4-tert-butyl-2-hydroxybenzaldehyde

• ChemBase ID: 89177
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O=Cc1ccc(cc1O)C(C)(C)C
• Canonical SMILES: O=Cc1ccc(cc1O)C(C)(C)C
• InChI: InChI=1S/C11H14O2/c1-11(2,3)9-5-4-8(7-12)10(13)6-9/h4-7,13H,1-3H3
• InChIKey: UYRSLWPKZKASRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-hydroxybenzaldehyde
• IUPAC Traditional name: 4-tert-butyl-2-hydroxybenzaldehyde
• Synonyms: 4-tert-Butyl-2-hydroxybenzaldehyde

Database IDs

• CAS Number: 66232-34-6
• MDL Number: MFCD06412558
• PubChem SID: 162076060
• PubChem CID: 13765272

CALCULATED PROPERTIES

• Acid pKa: 8.436784
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5767407
• LogD (pH = 7.4): 3.5393484
• Log P: 3.577239
• Molar Refractivity: 53.2888 cm^3
• Polarizability: 20.112928 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%