3-ethylpentanal

• ChemBase ID: 239426
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: O=CCC(CC)CC
• Canonical SMILES: CCC(CC=O)CC
• InChI: InChI=1S/C7H14O/c1-3-7(4-2)5-6-8/h6-7H,3-5H2,1-2H3
• InChIKey: HIJLVHXVBWTMEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpentanal
• IUPAC Traditional name: 3-ethylpentanal
• Synonyms: 3-ethylpentanal

Database IDs

• MDL Number: MFCD20432300
• PubChem SID: 164295336
• PubChem CID: 11788284

CALCULATED PROPERTIES

• Acid pKa: 16.02819
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.939299
• LogD (pH = 7.4): 1.939299
• Log P: 1.939299
• Molar Refractivity: 34.6968 cm^3
• Polarizability: 13.697401 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.291

Product Information

• Purity: 95%