4-methylpentan-2-one

• ChemBase ID: 90603
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: O=C(C)CC(C)C
• Canonical SMILES: CC(CC(=O)C)C
• InChI: InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
• InChIKey: NTIZESTWPVYFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpentan-2-one
• IUPAC Traditional name: methyl isobutyl ketone
• Synonyms: 2-Methyl-4-oxopentane; Isobutyl methyl ketone; Isopropylacetone; 4-Methylpentan-2-one 99%; Methyl isobutyl ketone; Isopropyl acetone; 4-Methyl-2-pentanone, ACS; 4-Methyl-2-pentanone, HPLC Grade; Hexone; 4-Methylpentan-2-one; 4-methyl-2-pentanone; 2-methyl-4-pentanone; 2-methylpropyl methyl ketone; 4-methyl-2-oxopentane; MIe; isobutylmethyl ketone; MIBe; isohexanone; Methyl isobutyl ketone; 4-Methyl-2-pentanone; METHYL ISOBUTYL KETONE, HPLC/SPECTRO GRADE; METHYL ISOBUTYL KETONE, ACS GRADE; 4-甲基-2-戊酮, ACS; 4-甲基-2-戊酮, HPLC级; 异丁基甲基酮; 异丙基丙酮; 甲基异丁基酮; 4-甲基-2-戊酮

Database IDs

• CAS Number: 108-10-1
• EC Number: 203-550-1
• MDL Number: MFCD00008938
• Beilstein Number: 605399
• Merck Index: 145207
• PubChem SID: 24878245; 24862168; 162077393; 24857648; 24901295; 24867840; 24860245; 24881101; 24845298
• PubChem CID: 7909
• FEMA ID: 2731
• KEGG ID: C19263
• Wikipedia Title: Methyl_isobutyl_ketone
• Council of Europe Number: 151
• Flavis Number: 7.017

CALCULATED PROPERTIES

• Acid pKa: 19.613234
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5384034
• LogD (pH = 7.4): 1.5384034
• Log P: 1.5384034
• Molar Refractivity: 29.9713 cm^3
• Polarizability: 11.85328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1.91 g/100 mL (20 °C) in water
• Apperance: APHA: ≤15; clear; colorless liquid; Liquid
• Melting Point: -80 °C(lit.); -80°C; -84.7°C; -84°C
• Boiling Point: 117 - 118°C; 117-118 °C; 117-118°C; 117-118°C
• Flash Point: 13°C(55°F); 14 °C; 14°C; 57.2 °F
• Auto Ignition Point: 449 °C; 840 °F
• Density: 0.801; 0.801 g/mL at 25 °C(lit.); 0.802 g/mL, liquid
• Refractive Index: 1.3958; 1.3960; n20/D 1.395(lit.); n20/D 1.396
• Vapor Pressure: 15 mmHg ( 20 °C); 15.7 mmHg ( 20 °C)
• Vapor Density: 3.5 (vs air)
• Absorption Wavelength: λ: ≤335 nm Amax: 1.00; λ: ≤340 nm Amax: 0.50; λ: ≤360 nm Amax: 0.15; λ: ≤380 nm Amax: 0.02; λ: ≤400 nm Amax: 0.01; λ: 335 nm Amax: 1.00; λ: 340 nm Amax: 0.50; λ: 360 nm Amax: 0.15; λ: 380 nm Amax: 0.02; λ: 400 nm Amax: 0.01
• Viscosity: 0.58 cP at 20.0 °C
• Organoleptic: ethereal; fruity; spicy

Safety Information

• Storage Warning: Highly Flammable/Harmful/Irritant
• RTECS: SA9275000
• European Hazard Symbols: Flammable (F); Flammable (F); Harmful (Xn); X; Harmful (Xn)
• UN Number: 1245; UN1245
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20-36/37-66; R11, R20, R36/37, R66
• Safety Statements: 9-16-29; S2, S9, S16, S29
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• NFPA704:
  

  3

  2
• Explode Limits: 1.2-8 %, 93 °F
• GHS Hazard statements: H225-H319-H332-H335; H225-H332-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-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 1245 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥98.0% (GC); ≥98.5%; ≥99%; ≥99.0%; ≥99.0% (GC); ≥99.5%; ≥99.7% (GC); 98.5+%; 99%; 99+%
• Grade: ACS; ACS reagent; analytical standard; CHROMASOLV®; for HPLC; HPLC; JIS special grade; Kosher; NI; puriss. p.a.; purum; SAJ first grade; spectrophotometric grade
• Packaging: ampule of 1000 mg
• Suitability: suitable for atomic absorption spectrometry
• Evaporation Residue: <0.001%; ≤0.001%; ≤0.0050%
• Impurities: <0.050% water; ≤0.001% non-volatile matter; ≤0.002 meq/g Titr. acid; ≤0.01% free acid (as CH3COOH); ≤0.05% water (Karl Fischer); ≤0.1% water; ≤0.100% water
• Cation Traces: Al: ≤0.5 mg/kg; B: ≤0.02 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sn: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• λ: H2O reference
• Linear Formula: (CH3)2CHCH2COCH3

DETAILS

Sigma Aldrich - W273104

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8 kg in steel drum

Sigma Aldrich - 360511

Packaging
1, 6×1, 2, 2.5, 4×4 L in glass bottle
20 L in steel drum
500 mL in glass bottle

Sigma Aldrich - 537713

Packaging
1, 4 L in glass bottle
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 58610

Other Notes
Sales restrictions may apply

Sigma Aldrich - 293261

Packaging
1, 2, 4×4 L in glass bottle
100 mL in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH