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; 24867840; 24862168; 24857648; 24901295; 24845298; 24860245; 162077393; 24881101
• 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

• 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

• 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