butan-2-one

• ChemBase ID: 104338
• Molecular Formular: C4H8O
• Molecular Mass: 72.10572
• Monoisotopic Mass: 72.05751488
• SMILES: CCC(=O)C
• Canonical SMILES: CCC(=O)C
• InChI: InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
• InChIKey: ZWEHNKRNPOVVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butan-2-one
• IUPAC Traditional name: methyl(ethyl) ketone
• Synonyms: 2-Butanone; butan-2-one; 2-Butanone, HPLC Grade; 2-Butanone, ACS; 2-Butanone; Ethyl methyl ketone; MEK; METHYL ETHYL KETONE; METHYL ETHYL KETONE, ACS GRADE; METHYL ETHYL KETONE, HPLC/SPECTRO GRADE; Methyl ethyl ketone; Methylpropanone; Ethylmethylketone; Methylacetone; Butanone; 甲乙酮; 甲基乙基酮; 2-丁酮; 2-丁酮, HPLC级; 2-丁酮, ACS

Database IDs

• CAS Number: 78-93-3
• EC Number: 200-659-6; 201-159-0
• MDL Number: MFCD00011648
• Beilstein Number: 741880
• Merck Index: 146072
• PubChem SID: 24861593; 24845294; 24846972; 24860217; 24865166; 24900680; 24853792; 24862162; 24845730; 24872423; 24885343; 162092473
• PubChem CID: 6569
• CHEBI ID: 28398
• CHEMBL: 15849
• Chemspider ID: 6321
• FEMA ID: 2170
• KEGG ID: C02845
• Unique Ingredient Identifier: 6PT9KLV9IO
• Wikipedia Title: Butanone
• Council of Europe Number: 753
• Flavis Number: 7.053

CALCULATED PROPERTIES

• Acid pKa: 19.680294
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8068157
• LogD (pH = 7.4): 0.8068157
• Log P: 0.8068157
• Molar Refractivity: 20.8217 cm^3
• Polarizability: 8.168545 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 27.5 g/100 mL in water
• Apperance: APHA: <15; APHA: ≤15; Colorless liquid; Liquid
• Melting Point: -86°C; -86.4 °C; -87 °C(lit.); -87°C
• Boiling Point: 79.64°C; 80 °C; 80 °C(lit.); 80°C; ca. 78.5 - 81 °C at 1013 hPa
• Flash Point: 12 - 14 °C; 26.6 °F; -3 °C; -3°C(26°F); -4 °C (closed cup and Directive 84/449/EEC, A.9); 53.6 - 57.2 °F; -9 °C
• Auto Ignition Point: 505 °C; 516 °C at 1013 (ASTM D2155); 960 °F
• Density: 0.805; 0.805 g/mL at 25 °C(lit.); 0.8050 g/cm^3; ca. .805 - .807 g/cm^3 at 20 °C
• Refractive Index: 1.37880; 1.3790; n20/D 1.3770-1.3810; n20/D 1.379; n20/D 1.379(lit.)
• Vapor Pressure: 101 hPa at 20 °C; 71 mmHg ( 20 °C)
• Vapor Density: 2.41 (Air = 1); 2.49 (vs air)
• Absorption Wavelength: λ: 330 nm Amax: 1.0; λ: 335 nm Amax: ≤0.30; λ: 340 nm Amax: ≤0.10; λ: 340 nm Amax: 0.10; λ: 350 nm Amax: ≤0.01; λ: 350-400 nm Amax: 0.01
• Viscosity: 0.43 cP
• Organoleptic: ethereal
• Transmittance: 335 nm, ≥50%; 340 nm, ≥80%; 350 nm, ≥98%

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: EL6475000
• European Hazard Symbols: Flammable (F); Toxic (T); Irritant (Xi)
• UN Number: 1193; 1230; UN1193
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Australian Hazchem: 2YE
• Risk Statements: 11-23/24/25-39/23/24/25; 11-36-66-67; R:11-36-66-67; R11 R36 R66 R67
• Safety Statements: 16-36/37-45; 2-9-16; 7-16-36/37-45; 9-16; S:9-16; S2 S9 S16
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 127
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• NFPA704:
  

  3

  1
• LD50: 6.86 mL/kg (oral, rat)
• Explode Limits: 10.1 %
• GHS Hazard statements: H225-H301 + H311 + H331-H370; H225-H319-H336; H301 + H311 + H331-H370
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P260-P280-P301 + P310-P311; P210-P261-P305 + P351 + P338; P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1193 3/PG 2; UN 1230 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515); FDA 21 CFR (172.859); FDA 21 CFR (175.105); FDA 21 CFR (175.320); FDA 21 CFR (177.1200)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥99% (GC); ≥99.0%; ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); ≥99.7%; ≥99.9% (GC); 97%; 99%; 99.5+%; 99+%
• Concentration: 2000 μg/mL in methanol: water (9:1); 5000 μg/mL in methanol: water (9:1)
• Grade: ACS; ACS reagent; analytical standard; analytical standard, for environmental analysis; CHROMASOLV®; FG; for HPLC; Halal; HPLC; JIS special grade; Kosher; NI; puriss.; puriss. p.a.; purum; ReagentPlus®; SAJ first grade; spectrophotometric grade
• Packaging: ampule of 1 mL
• Evaporation Residue: <0.0005%; ≤0.001%; ≤0.002%; ≤0.0025%
• Impurities: ≤0.0003% KMnO4 red. matter (as O); ≤0.0005 meq/g Titr. acid; ≤0.001% free acid (as CH3COOH); ≤0.001% non-volatile matter; ≤0.002% non-volatile matter; ≤0.003% free acid (as CH3COOH); ≤0.05% 2-butanol; ≤0.05% water (Karl Fischer); ≤0.1% water; ≤0.1% water (Karl Fischer); ≤0.2% water; ≤0.20% 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; Cu: ≤0.05 mg/kg; Fe: ≤0.1 mg/kg; Fe: ≤0.5 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; Zn: ≤0.2 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• λ: H2O reference; neat
• Feature: standard type calibration
• Linear Formula: C2H5COCH3

DETAILS

MP Biomedicals - 02155548

(2-Butanone) 1 ml = approx. 0.81 g

Sigma Aldrich - W217018

Packaging
1 kg in aluminum bottle
1 sample in glass bottle
8, 20 kg in comp drum

Sigma Aldrich - 360473

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

Sigma Aldrich - 110264

Packaging
1, 2, 2.5 L in glass bottle
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 34861

Packaging
1, 6×1, 2, 4×2, 2.5, 4×2.5, 4×4 L in glass bottle
100 mL in glass bottle
50 L in Pure-Pac™ 2
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 676926

Packaging
1, 4, 4×4 L in aluminum bottle