3-ethylpentan-2-one

• ChemBase ID: 61441
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CCC(C(=O)C)CC
• Canonical SMILES: CCC(C(=O)C)CC
• InChI: InChI=1S/C7H14O/c1-4-7(5-2)6(3)8/h7H,4-5H2,1-3H3
• InChIKey: GSNKRSKIWFBWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylpentan-2-one
• IUPAC Traditional name: 3-ethylpentan-2-one
• Synonyms: 3-Ethylpentan-2-one

Database IDs

• CAS Number: 6137-03-7
• MDL Number: MFCD00027080
• PubChem SID: 162027182
• PubChem CID: 80224

CALCULATED PROPERTIES

• Acid pKa: 19.483582
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2389393
• LogD (pH = 7.4): 2.2389393
• Log P: 2.2389393
• Molar Refractivity: 34.5982 cm^3
• Polarizability: 13.697401 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false