4,4-dimethylpentan-2-one

• ChemBase ID: 74313
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: O=C(CC(C)(C)C)C
• Canonical SMILES: CC(=O)CC(C)(C)C
• InChI: InChI=1S/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H3
• InChIKey: AZASWMGVGQEVCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylpentan-2-one
• IUPAC Traditional name: 2-pentanone, 4,4-dimethyl-
• Synonyms: 4,4-DIMETHYL-2-PENTANONE; 4,4-Dimethyl-2-pentanone; Methyl neopentyl ketone; 4,4-Dimethylpentan-2-one 98%; 甲基新戊酮; 4,4-二甲基-2-戊酮

Database IDs

• CAS Number: 590-50-1
• EC Number: 209-685-2
• MDL Number: MFCD00008854
• PubChem SID: 162039232; 24848298
• PubChem CID: 11546

CALCULATED PROPERTIES

• Acid pKa: 19.579859
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8384506
• LogD (pH = 7.4): 1.8384506
• Log P: 1.8384506
• Molar Refractivity: 34.4464 cm^3
• Polarizability: 13.697401 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-130 °C(lit.); 125-130°C
• Flash Point: 19 °C; 66.2 °F
• Density: 0.809 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.404(lit.)

Safety Information

• Storage Warning: Highly Flammable
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11; R:36/37/38
• Safety Statements: 16-29-33; S:20-25-26-37/39
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• 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: 99%
• Linear Formula: (CH3)3CCH2COCH3

DETAILS

MP Biomedicals - 05211654

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 136875

Packaging
5, 25 g in glass bottle