1-ethoxypropan-2-one

• ChemBase ID: 268461
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: O=C(COCC)C
• Canonical SMILES: CCOCC(=O)C
• InChI: InChI=1S/C5H10O2/c1-3-7-4-5(2)6/h3-4H2,1-2H3
• InChIKey: CXKAZTSHVRMSRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxypropan-2-one
• IUPAC Traditional name: 1-ethoxypropan-2-one
• Synonyms: 1-ethoxypropan-2-one

Database IDs

• MDL Number: MFCD12062747
• PubChem SID: 164324371
• PubChem CID: 12544552

CALCULATED PROPERTIES

• Acid pKa: 18.339096
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2889662
• LogD (pH = 7.4): 0.2889662
• Log P: 0.2889662
• Molar Refractivity: 27.3968 cm^3
• Polarizability: 10.71875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.081

Product Information

• Purity: 95%