2,2,4,4-tetramethylpentan-3-one

• ChemBase ID: 8548
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: C(=O)(C(C)(C)C)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C9H18O/c1-8(2,3)7(10)9(4,5)6/h1-6H3
• InChIKey: UIQGEWJEWJMQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4,4-tetramethylpentan-3-one
• IUPAC Traditional name: 2,2,4,4-tetramethylpentan-3-one
• Synonyms: Hexamethylacetone; 2,2,4,4-Tetramethylpentan-3-one 98%; Pivalone; Di-tert-butyl ketone; 2,2,4,4-Tetramethyl-3-pentanone; Hexamethylacetone; 二叔丁基酮; 六甲基丙酮; 2,2,4,4-四甲基-3-戊酮

Database IDs

• CAS Number: 815-24-7
• EC Number: 212-419-8
• MDL Number: MFCD00008845
• Beilstein Number: 1701122
• PubChem SID: 160971855; 24861499; 24857056
• PubChem CID: 13152

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7053525
• LogD (pH = 7.4): 3.7053525
• Log P: 3.7053525
• Molar Refractivity: 43.5996 cm^3
• Polarizability: 17.387396 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-153 °C(lit.); 152-153°C
• Flash Point: 34 °C; 34°C; 93.2 °F
• Density: 0.824; 0.824 g/mL at 25 °C(lit.)
• Refractive Index: 1.419; 1.4190; n20/D 1.419; n20/D 1.419(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 23-24/25
• TSCA Listed: true
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: (CH3)3CCOC(CH3)3

DETAILS

Sigma Aldrich - 282618

Packaging
1 g in glass bottle