3-propylpentane-2,4-dione

• ChemBase ID: 107057
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CCCC(C(=O)C)C(=O)C
• Canonical SMILES: CCCC(C(=O)C)C(=O)C
• InChI: InChI=1S/C8H14O2/c1-4-5-8(6(2)9)7(3)10/h8H,4-5H2,1-3H3
• InChIKey: AQGSZYZZVTYOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propylpentane-2,4-dione
• IUPAC Traditional name: 3-propylpentane-2,4-dione
• Synonyms: 3-ACETYLHEXANONE-2

Database IDs

• CAS Number: 1540-35-8
• PubChem SID: 162093163
• PubChem CID: 73762

CALCULATED PROPERTIES

• Acid pKa: 10.154879
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.012650279
• LogD (pH = 7.4): -0.3327982
• Log P: 1.7602574
• Molar Refractivity: 39.8665 cm^3
• Polarizability: 15.611934 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202386

MP Biomedicals Rare Chemical collection