5-tert-butyl-2-ethoxybenzaldehyde

• ChemBase ID: 50126
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: c1(cc(C(C)(C)C)ccc1OCC)C=O
• Canonical SMILES: CCOc1ccc(cc1C=O)C(C)(C)C
• InChI: InChI=1S/C13H18O2/c1-5-15-12-7-6-11(13(2,3)4)8-10(12)9-14/h6-9H,5H2,1-4H3
• InChIKey: GTGVFOSPXJNMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02380389
• PubChem SID: 162054889
• PubChem CID: 3770959

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4299412
• LogD (pH = 7.4): 3.4299412
• Log P: 3.4299412
• Molar Refractivity: 62.5197 cm^3
• Polarizability: 23.872162 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false