3-tert-butyl-4-methoxybenzaldehyde

• ChemBase ID: 50086
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: c1(C(C)(C)C)c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1C(C)(C)C)C=O
• InChI: InChI=1S/C12H16O2/c1-12(2,3)10-7-9(8-13)5-6-11(10)14-4/h5-8H,1-4H3
• InChIKey: KHDRYKVXOFJZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 107430-92-2
• MDL Number: MFCD01104342
• PubChem SID: 162054849
• PubChem CID: 3774604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0731332
• LogD (pH = 7.4): 3.0731332
• Log P: 3.0731332
• Molar Refractivity: 57.7711 cm^3
• Polarizability: 22.027346 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false