3-(4-ethylphenyl)-2,2-dimethylpropanal

• ChemBase ID: 797370
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: C(=O)C(Cc1ccc(cc1)CC)(C)C
• Canonical SMILES: CCc1ccc(cc1)CC(C=O)(C)C
• InChI: InChI=1S/C13H18O/c1-4-11-5-7-12(8-6-11)9-13(2,3)10-14/h5-8,10H,4,9H2,1-3H3
• InChIKey: JFTSYAALCNQOKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)-2,2-dimethylpropanal
• IUPAC Traditional name: 3-(4-ethylphenyl)-2,2-dimethylpropanal
• Synonyms: 3-(4-Ethylphenyl)-2,2-diMethylpropanal

Database IDs

• CAS Number: 67634-15-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.953937
• LogD (pH = 7.4): 3.953937
• Log P: 3.953937
• Molar Refractivity: 59.7589 cm^3
• Polarizability: 23.243923 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%