2-[4-(propan-2-yl)phenyl]acetaldehyde

• ChemBase ID: 244460
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: c1(ccc(cc1)CC=O)C(C)C
• Canonical SMILES: O=CCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C11H14O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,8-9H,7H2,1-2H3
• InChIKey: FSKGFRBHGXIDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenyl]acetaldehyde
• IUPAC Traditional name: 4-isopropyl phenylacetaldehyde
• Synonyms: 2-[4-(propan-2-yl)phenyl]acetaldehyde

Database IDs

• MDL Number: MFCD00217008
• PubChem SID: 164300370
• PubChem CID: 61359

CALCULATED PROPERTIES

• Acid pKa: 15.093038
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.697387
• LogD (pH = 7.4): 2.697387
• Log P: 2.697387
• Molar Refractivity: 50.631 cm^3
• Polarizability: 19.54918 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.211

Product Information

• Purity: 95%