3-tert-butylpentane-2,4-dione

• ChemBase ID: 42256
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C(C(C)(C)C)(C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)C(C(C)(C)C)C(=O)C
• InChI: InChI=1S/C9H16O2/c1-6(10)8(7(2)11)9(3,4)5/h8H,1-5H3
• InChIKey: YTSTYSFZVKPLAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butylpentane-2,4-dione
• IUPAC Traditional name: 3-tert-butylpentane-2,4-dione
• Synonyms: 3-(tert-Butyl)-2,4-pentanedione; 3-(tert-Butyl)pentane-2,4-dione, tech grade

Database IDs

• CAS Number: 13221-94-8
• MDL Number: MFCD01846256
• PubChem SID: 162047019
• PubChem CID: 266066

CALCULATED PROPERTIES

• Acid pKa: 10.696963
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9027522
• LogD (pH = 7.4): 1.9025376
• Log P: 1.9027549
• Molar Refractivity: 44.2892 cm^3
• Polarizability: 17.45102 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 90% Tech; tech