2,2,6,6-tetramethylheptane-3,5-dione

• ChemBase ID: 8086
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: CC(C(=O)CC(=O)C(C)(C)C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)CC(=O)C(C)(C)C
• InChI: InChI=1S/C11H20O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7H2,1-6H3
• InChIKey: YRAJNWYBUCUFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetramethylheptane-3,5-dione
• IUPAC Traditional name: 2,2,6,6-tetramethylheptane-3,5-dione
• Synonyms: 2,2,6,6-Tetramethyl-3,5-heptanedione; Dipivaloylmethane; 2,2,6,6-Tetramethylheptane-3,5-dione; 2,2,6,6-Tetramethyl-3,5-heptanedione; DIPIVALOYLMETHANE; Dpm-H; 二叔戊酰甲烷; 2,2,6,6-四甲基-3,5-庚二酮; 2,2,6,6-四甲基-3,5-庚烷二酮

Database IDs

• CAS Number: 1118-71-4
• EC Number: 214-268-3
• MDL Number: MFCD00008848
• Beilstein Number: 1447269
• PubChem SID: 24849563; 160971393; 24888745
• PubChem CID: 70700

CALCULATED PROPERTIES

• Acid pKa: 8.564002
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9268322
• LogD (pH = 7.4): 3.8984318
• Log P: 3.9272065
• Molar Refractivity: 53.4948 cm^3
• Polarizability: 21.132933 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-73 °C/6 mmHg(lit.); 72-73°C/6mm; 72-73°C/6mm
• Flash Point: 152.6 °F; 67 °C; 67°C; 67°C(152°F)
• Density: 0.883; 0.883 g/mL at 25 °C(lit.); 0.889
• Refractive Index: 1.4590; n20/D 1.459; n20/D 1.459(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 23-36-60
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H227; H302
• GHS Precautionary statements: P210-P280-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98%; ≥98.0%; ≥98.0% (GC); 95%; 98%; 99+%
• Grade: for GC derivatization
• Linear Formula: (CH3)3CCOCH2COC(CH3)3

DETAILS

MP Biomedicals - 05206267

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 155756

Packaging
5, 25, 100 g in glass bottle
Application
Forms complexes with heavy metals to generate α-aryl-β-diketones.1

REFERENCES

• High purity grade particularly suitable for chemical vapor deposition (CVD) applications.
• The volatile complexes with rare-earth metals are widely used in CVD. For a review of metal alkoxides and ?-diketonates as precursors for oxide and non-oxide thin films, see: Appl. Organomet. Chem., 6, 627 (1992).