(2H8)pentane-2,4-dione

• ChemBase ID: 134923
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: CC(=O)CC(=O)C
• Canonical SMILES: CC(=O)CC(=O)C
• InChI: InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
• InChIKey: YRKCREAYFQTBPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₈)pentane-2,4-dione
• IUPAC Traditional name: (^2H₈)pentane-2,4-dione
• Synonyms: 2,4-Pentanedione-d8; Acetylacetone-d8; 2,4-戊二酮-d8; 乙酰丙酮-d8

Database IDs

• MDL Number: MFCD01861633
• PubChem SID: 162229198
• PubChem CID: 12196717

CALCULATED PROPERTIES

• Acid pKa: 8.505447
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.32770538
• LogD (pH = 7.4): 0.295359
• Log P: 0.3281338
• Molar Refractivity: 26.09 cm^3
• Polarizability: 10.108824 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -23 °C(lit.)
• Boiling Point: 140 °C(lit.)
• Density: 1.052 g/mL at 25 °C
• Mass Shift: M+8

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 108.01 by atom % calculation
• Linear Formula: CD3COCD2COCD3

DETAILS

Sigma Aldrich - 614653

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.