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4-Heptanone

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4-Heptanone Basic information
4-Heptanone Chemical Properties
  • Melting point:-33 °C
  • Boiling point:149-150 °C(lit.)
  • Density 0.817 g/mL at 25 °C(lit.)
  • vapor density 3.94 (vs air)
  • vapor pressure 5.2 mm Hg ( 20 °C)
  • FEMA 2546 | 4-HEPTANONE
  • refractive index n20/D 1.408(lit.)
  • Flash point:120 °F
  • storage temp. Flammables area
  • solubility H2O: insoluble
  • form Liquid
  • color Clear colorless to light yellow
  • explosive limit1%(V)
  • Water Solubility 4.6 g/L (20 ºC)
  • JECFA Number287
  • Merck 14,3345
  • BRN 1699049
  • Exposure limitsTLV-TWA 235 mg/m3 (50 ppm) (NIOSH).
  • Stability:Stable. Flammable. Incompatible with strong oxidizing agents, strong bases, strong reducing agents.
  • InChIKeyHCFAJYNVAYBARA-UHFFFAOYSA-N
  • CAS DataBase Reference123-19-3(CAS DataBase Reference)
  • NIST Chemistry Reference4-Heptanone(123-19-3)
  • EPA Substance Registry System4-Heptanone (123-19-3)
Safety Information
  • Hazard Codes Xn
  • Risk Statements 10-20/22-20-R20-R10-2017/10/20
  • Safety Statements 24/25-S24/25
  • RIDADR UN 2710 3/PG 3
  • WGK Germany 2
  • RTECS MJ5600000
  • Autoignition Temperature430 °C
  • TSCA Yes
  • HazardClass 3
  • PackingGroup III
  • HS Code 29141900
  • ToxicityLD50 orally in Rabbit: 3021 mg/kg LD50 dermal Rabbit 4585 mg/kg
MSDS
4-Heptanone Usage And Synthesis
  • Description4-Heptanone is an organic ketone containing seven carbon atoms. It can be found in urine samples of human being. It arises from in vivo beta-oxidation of 2-ethylhexanoic acid (EHA) from plasticisers, which is similar to the formation of 3-heptanone from valproic acid. It is mainly used as the solvents of nitrocellulose, nitrocellulose paint and synthetic resin and as the raw materials of organic synthesis. It can also be used as a internal standard of gas chromatography-mass spectrometry for the analysis of 3-monochloro-1, 2-propane diol which is a potential carcinogen found in soy sauce. It can be synthesized during the reaction of 1-butanol over base catalysts such as MgO.
  • ReferencesWalker V, and Mills GA. "Urine 4-heptanone: a beta-oxidation product of 2-ethylhexanoic acid from plasticisers. " Clinica Chimica Acta306.2(2001):51-61.
    Dayrit, F. M., and M. R. Niñonuevo. "Development of an analytical method for 3-monochloropropane-1,2-diol in soy sauce using 4-heptanone as derivatizing agent." Food Additives & Contaminants 21.3(2004):204-9.
    Plint, Neville, et al. "Catalysed synthesis of 4-heptanone from 1-butanol."Catalysis Today 49.1–3(1999):71-77.
  • Description4-Heptanone has a penetrating odor and burning taste. It is prepared by passing butyric acid over a wood coal at 425°C and then over cerium oxide at 500°C or over thorium oxide; also over manganese oxide at 400 - 425°C.
  • Chemical Properties4-Heptanone has a penetrating odor and burning taste.
  • Chemical Propertiescolourless liquid
  • OccurrenceReported found in apple juice, papaya, pear, cabbage, baked potato, roasted peanut, chicken fat, coffee, bachang (Mangifera foetida L ) and rooibus tea (Aspalathius linearis)
  • UsesSolvent for nitrocellulose, oils, resins, and polymers and in flavorings
  • UsesDipropyl ketone (DPK) is used as a solventin oils, resins, nitrocellulose, and polymers;and as a flavoring compound.
  • PreparationBy passing butyric acid over wood coal at 425°C and then over cerium oxide at 500°C or over thorium oxide; also over manganese oxide at 400 to 425°C.
  • Aroma threshold valuesDetection: 8.2 to 41 ppb; aroma characteristics at 1.0%: sweet ethereal, banana fruity, pungent, green apple with cheese nuances.
  • Taste threshold valuesTaste characteristics at 5 ppm: fruity, banana, green apple, blue cheese with nut-like nuances.
  • General DescriptionA colorless liquid with a pleasant odor. Insoluble in water and less dense than water. Flash point 120°F. Toxic by inhalation. A skin irritant. Used to make flavorings and as a solvent.
  • Air & Water ReactionsFlammable. Insoluble in water.
  • Reactivity Profile4-Heptanone is incompatible with the following: Oxidizers .
  • Health HazardInhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
  • Health HazardInhalation of DPK vapors can cause narcosisand irritation of the eyes and respiratory tract.Exposure to 4000 ppm for 4 hours was fatalto rats. This compound exhibited low to verylow oral toxicity in test animals.
    LD50 value, oral (rats): 3730 mg/kg.
  • Fire HazardCombustible liquid; flash point (closed cup) 49°C (120°F); vapor density 3.9 (air = 1); vapor pressure 5.2 torr at 20°C (68°F); fireextinguishing agent: “alcohol” foam or water spray. DPK forms explosive mixtures with air; LEL and UEL values have not been reported. It is incompatible with strong acids, alkalies, and oxidizers. .
  • Safety Profileand skin contact. A skin and eye irritant. Flammable liquid when exposed to heat or flame; can react with oxidizing materials. To fight fire, use CO2, dry chemical, alcohol foam, fog, and mist. When heated to decomposition it emitsacrid smoke and fumes. See also KETONES.
  • MetabolismWhen 950 mg methyl amyl ketone/kg body weight was administered orally to rabbits, 40% was excreted as heptyl-2-glucuronide, and traces of the unchanged ketone were also found in the urine (Kamil, Smith & Williams, 1953). 2-Heptanone (methyl amyl ketone) was identified as being among the approximately 300 compounds present in the volatile constituents of urine from male and female subjects (Zlatkis & Liebich, 1971).
  • Purification MethodsDry 4-pentanone with CaSO4, then distil it from P2O5 under nitrogen. [Beilstein 1 IV 3323.]
  • Waste DisposalDPK is burned in a chemical incineratorequipped with an afterburner and scrubber.
4-Heptanone Preparation Products And Raw materials
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