3-butylpentane-2,4-dione

• ChemBase ID: 295193
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CCCCC(C(=O)C)C(=O)C
• Canonical SMILES: CCCCC(C(=O)C)C(=O)C
• InChI: InChI=1S/C9H16O2/c1-4-5-6-9(7(2)10)8(3)11/h9H,4-6H2,1-3H3
• InChIKey: MBXOOYPCIDHXGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butylpentane-2,4-dione
• IUPAC Traditional name: 3-butylpentane-2,4-dione
• Synonyms: 3-Acetyl-2-heptanone; 3-n-Butyl-2,4-pentanedione; 3-正-丁基-2,4-戊烷二酮

Database IDs

• CAS Number: 1540-36-9
• EC Number: 216-274-1
• MDL Number: MFCD00026235
• Beilstein Number: 507436
• PubChem SID: 180680724
• PubChem CID: 73763

CALCULATED PROPERTIES

• Acid pKa: 9.778478
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2048035
• LogD (pH = 7.4): 2.2030275
• Log P: 2.204826
• Molar Refractivity: 44.4675 cm^3
• Polarizability: 17.45102 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101-104°C/10mm
• Density: 0.927
• Refractive Index: 1.4470

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%