3,3-dimethylbutan-2-one

• ChemBase ID: 85614
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: O=C(C(C)(C)C)C
• Canonical SMILES: CC(=O)C(C)(C)C
• InChI: InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3
• InChIKey: PJGSXYOJTGTZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylbutan-2-one
• IUPAC Traditional name: pinacolone
• Synonyms: t-Butyl methyl ketone; 1,1,1-Trimethylacetone; Pinacolone; tert-BUTYL METHYL KETONE; 3,3-Dimethyl-2-butanone; Pinacolone; 3,3-Dimethylbutan-2-one; α,α,α-Trimethylacetone; 3,3-Dimethyl-2-butanone; Pinacolone; 2,2-Dimethyl-3-oxobutane; tert-Butyl methyl ketone; 3,3-Dimethylbutan-2-one 97%; 频哪酮; 1,1,1-三甲基丙酮; 甲基叔丁基酮; 频哪酮; 3,3-二甲基-2-丁酮

Database IDs

• CAS Number: 75-97-8
• EC Number: 200-920-4
• MDL Number: MFCD00008846
• Beilstein Number: 1209331
• Merck Index: 147440
• PubChem SID: 24898551; 24887555; 162072730
• PubChem CID: 6416
• Chemspider ID: 6176
• MeSH Name: Pinacolone
• Wikipedia Title: Pinacolone

CALCULATED PROPERTIES

• Log P: 1.9058162
• Molar Refractivity: 29.8972 cm^3
• Polarizability: 11.85328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.420317
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9058162
• LogD (pH = 7.4): 1.9058162

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Melting Point: 10°C; -49.8°C; -53°C; -53°C
• Boiling Point: 103 - 106°C; 105-106°C; 105-106°C; 106 °C(lit.); 106.2°C
• Flash Point: 41 °F; 5 °C; 5°C; 5°C(41°F)
• Density: 0.7250 g/ml; 0.801; 0.801 g cm^-3; 0.801 g/mL at 25 °C(lit.); 0.803
• Refractive Index: 1.397; 1.3970; n20/D 1.396(lit.); n20/D 1.397

Safety Information

• Storage Warning: Highly Flammable/Irritant
• RTECS: EL7700000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1224; UN1224
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-22; R:22; R11, R22
• Safety Statements: 23-36; 9-16-29-33; S:36/37/39; S9, S16, S29, S33
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• NFPA704:
  

  4

  1

  0
• GHS Hazard statements: H225-H301; H225-H302
• GHS Precautionary statements: P210; P210-P241-P301+P310-P303+P361+P353-P405-P501A
• 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 2

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Impurities: ≤2% water
• Linear Formula: CH3COC(CH3)3

DETAILS

MP Biomedicals - 05211827

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P45605

Packaging
100, 500 mL in glass bottle