2,2-diethylbutanal

• ChemBase ID: 248925
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: O=CC(CC)(CC)CC
• Canonical SMILES: CCC(C=O)(CC)CC
• InChI: InChI=1S/C8H16O/c1-4-8(5-2,6-3)7-9/h7H,4-6H2,1-3H3
• InChIKey: BVNYROHOUZCIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethylbutanal
• IUPAC Traditional name: 2,2-diethylbutanal
• Synonyms: 2,2-diethylbutanal

Database IDs

• MDL Number: MFCD03701492
• PubChem SID: 164304835
• PubChem CID: 545539

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7512805
• LogD (pH = 7.4): 2.7512805
• Log P: 2.7512805
• Molar Refractivity: 39.2237 cm^3
• Polarizability: 15.542171 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.82

Product Information

• Purity: 95%