3-methylbutan-2-one

• ChemBase ID: 89765
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: O=C(C)C(C)C
• Canonical SMILES: CC(=O)C(C)C
• InChI: InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
• InChIKey: SYBYTAAJFKOIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutan-2-one
• IUPAC Traditional name: methyl isopropyl ketone
• Synonyms: 3-Methyl-2-butanone; 3-Methyl-2-butanone; MIPK; Methyl isopropyl ketone; Methyl isopropyl ketone; Isopropyl methyl ketone; 2-Methyl-3-oxobutane; 3-Methylbutan-2-one 98%; 异丙基甲基甲酮; 甲基异丙基甲酮; 3-甲基-2-丁酮

Database IDs

• CAS Number: 563-80-4
• EC Number: 209-264-3
• MDL Number: MFCD00008919
• Beilstein Number: 1071238
• Merck Index: 146090
• PubChem SID: 162076621; 24881609; 24878246; 24869942
• PubChem CID: 11251
• Wikipedia Title: Methyl_isopropyl_ketone

CALCULATED PROPERTIES

• Acid pKa: 19.550432
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3498019
• LogD (pH = 7.4): 1.3498019
• Log P: 1.3498019
• Molar Refractivity: 25.3962 cm^3
• Polarizability: 10.010134 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 6 g/l (20 °C) in water
• Melting Point: -92 °C(lit.); -92°C; -92°C
• Boiling Point: 93–95 °C; 94-95 °C(lit.); 94-95°C; 94-95°C
• Flash Point: 1°C; -1 °C; -1°C(30°F); 26.6 °F; -3 °C
• Auto Ignition Point: 475 °C
• Density: 0.803-0.805 g/cm3; 0.805; 0.805 g/mL at 25 °C(lit.)
• Refractive Index: 1.3880; 1.3888; n20/D 1.388; n20/D 1.388(lit.)

Safety Information

• Storage Warning: Highly Flammable/Harmful
• RTECS: EL9100000
• European Hazard Symbols: Flammable (F)
• UN Number: 2397; UN2397
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-67
• Safety Statements: 9-16-33
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H319; H225-H336
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P210-P261; P210-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2397 3/PG 2

Product Information

• Purity: ≥98.5% (GC); 97%; 98%; 99%
• Grade: analytical standard, for environmental analysis; puriss.
• Linear Formula: (CH3)2CHCOCH3

DETAILS

Sigma Aldrich - 537721

Packaging
1 L in glass bottle
250 mL in glass bottle