2-methyl-4-phenylbutanal

• ChemBase ID: 234954
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: O=CC(CCc1ccccc1)C
• Canonical SMILES: O=CC(CCc1ccccc1)C
• InChI: InChI=1S/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
• InChIKey: RLFLIPVJQTWXKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenylbutanal
• IUPAC Traditional name: 2-methyl-4-phenylbutanal
• Synonyms: 2-methyl-4-phenylbutanal

Database IDs

• MDL Number: MFCD01024502
• PubChem SID: 164290864
• PubChem CID: 62911

CALCULATED PROPERTIES

• Acid pKa: 15.709626
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8845015
• LogD (pH = 7.4): 2.8845015
• Log P: 2.8845015
• Molar Refractivity: 50.2167 cm^3
• Polarizability: 19.632349 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%