2,4-dimethylpentan-3-one

• ChemBase ID: 88764
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: O=C(C(C)C)C(C)C
• Canonical SMILES: CC(C(=O)C(C)C)C
• InChI: InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3
• InChIKey: HXVNBWAKAOHACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylpentan-3-one
• IUPAC Traditional name: 2,4-dimethyl-3-pentanone
• Synonyms: 1,1,3,3-Tetramethylacetone; Bis(isopropyl) ketone; Isobutyrone; 2,4-Dimethylpentan-3-one; Diisopropyl ketone; 2,4-Dimethyl-3-pentanone; 2,4-Dimethyl-3-pentanone; Diisopropyl ketone; DIISOPROPYL KETONE; 二异丙基甲酮; 四甲基丙酮; 2,4-二甲基-3-戊酮; 二异丙基甲酮

Database IDs

• CAS Number: 565-80-0
• EC Number: 209-294-7
• MDL Number: MFCD00008918
• Beilstein Number: 773782
• PubChem SID: 24848297; 162075672
• PubChem CID: 11271

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.593324
• LogD (pH = 7.4): 2.593324
• Log P: 2.593324
• Molar Refractivity: 34.5976 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

• Melting Point: -69°C; -80 °C(lit.); -80°C
• Boiling Point: 124 °C(lit.); 124°C; 124-125°C
• Flash Point: 15 °C; 15°C; 15°C(59°F); 59 °F
• Density: 0.803; 0.806; 0.806 g/mL at 25 °C(lit.)
• Refractive Index: 1.3990; 1.4000; n20/D 1.400(lit.)

Safety Information

• Storage Warning: Highly Flammable/Harmful
• RTECS: SA8575500
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1224; UN1224
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20; R:11-20
• Safety Statements: 9-16-24/25; S:9-16-24/25
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H332
• GHS Precautionary statements: P210; P210-P241-P261-P303+P361+P353-P403+P235-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%
• Linear Formula: (CH3)2CHCOCH(CH3)2

DETAILS

MP Biomedicals - 05206448

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 136867

Packaging
100, 500 mL in glass bottle