2-phenylbutanal

• ChemBase ID: 176528
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: c1cccc(c1)C(CC)C=O
• Canonical SMILES: CCC(c1ccccc1)C=O
• InChI: InChI=1S/C10H12O/c1-2-9(8-11)10-6-4-3-5-7-10/h3-9H,2H2,1H3
• InChIKey: DIBSCKQIZZVKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylbutanal
• IUPAC Traditional name: 2-phenylbutanal
• Synonyms: α-Ethylbenzeneacetaldehyde; 2-Phenylbutanal; NSC 37492; 2-PhenylbutyraldehydeDISCONTINUED; 2-phenylbutanal

Database IDs

• CAS Number: 2439-43-2
• MDL Number: MFCD09835587
• PubChem SID: 164232438
• PubChem CID: 235759

CALCULATED PROPERTIES

• Acid pKa: 16.093084
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4399328
• LogD (pH = 7.4): 2.4399328
• Log P: 2.4399328
• Molar Refractivity: 45.6157 cm^3
• Polarizability: 17.78433 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Colourless Oil
• Hydrophobicity(logP): 2.622

Product Information

• Purity: 95%