propanoyl acetate

• ChemBase ID: 291778
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: CCC(=O)OC(=O)C
• Canonical SMILES: CCC(=O)OC(=O)C
• InChI: InChI=1S/C5H8O3/c1-3-5(7)8-4(2)6/h3H2,1-2H3
• InChIKey: KLUDQUOLAFVLOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propanoyl acetate
• IUPAC Traditional name: propanoyl acetate
• Synonyms: Acetic propionic anhydride

Database IDs

• CAS Number: 13080-96-1
• MDL Number: MFCD01940471
• PubChem SID: 180677309
• PubChem CID: 12956798

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.38801643
• LogD (pH = 7.4): 0.38801643
• Log P: 0.38801643
• Molar Refractivity: 26.7089 cm^3
• Polarizability: 10.856309 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%