3-Heptanone

3-Heptanone Basic information
Product Name:3-Heptanone
Synonyms:3-HEPTANONE;FEMA 2545;heptan-3-;Heptan-3-on;heptan-3-on(dutch,german);n-C4H9COC2H5;3-HEPTANONE, STANDARD FOR GC;3-HEPTANONE OEKANAL
CAS:106-35-4
MF:C7H14O
MW:114.19
EINECS:203-388-1
Product Categories:Industrial/Fine Chemicals;ketone
Mol File:106-35-4.mol
3-Heptanone Structure
3-Heptanone Chemical Properties
Melting point -39 °C (lit.)
Boiling point 146-149 °C (lit.)
density 0.818 g/mL at 25 °C (lit.)
vapor pressure 1.4 at 25 °C (quoted, Verschueren, 1983)
FEMA 2545 | 3-HEPTANONE
refractive index n20/D 1.408(lit.)
Fp 106 °F
storage temp. Flammables area
solubility 4.3g/l
form Liquid
color Clear slightly yellow
Odorat 1.00 % in dipropylene glycol. powerful green fatty fruity
Odor Typegreen
Water Solubility 3.3 g/L (20 ºC)
JECFA Number285
BRN 506161
Henry’s Law Constant4.38 x 10-4(atm?m3/mol) at 37 °C (static headspace-GC, Bylaite et al., 2004)
Exposure limitsTLV-TWA 230 mg/m3 (50 ppm) (ACGIH); IDLH 3000 ppm (NIOSH). .
Stability:Stable. Flammable. Incompatible with strong oxidizing agents, strong bases, strong reducing agents. May form peroxides in storage if in contact with air – store under inert gas.
LogP1.97
CAS DataBase Reference106-35-4(CAS DataBase Reference)
NIST Chemistry Reference3-Heptanone(106-35-4)
EPA Substance Registry System3-Heptanone (106-35-4)
Safety Information
Hazard Codes Xn,Xi
Risk Statements 22-38-40-48/20/22-36-20-10
Safety Statements 36-24-36/37-24/25
RIDADR UN 2810 6.1/PG 3
WGK Germany 2
RTECS MJ5250000
Hazard Note Irritant
TSCA Yes
HazardClass 3
PackingGroup III
HS Code 29141990
Hazardous Substances Data106-35-4(Hazardous Substances Data)
ToxicityAcute oral LD50 for rats 2,760 mg/kg (quoted, RTECS, 1985).
IDLA1,000 ppm
MSDS Information
ProviderLanguage
3-HeptanoneEnglish
SigmaAldrichEnglish
ACROSEnglish
ALFAEnglish
3-Heptanone Usage And Synthesis
Description3-Heptanone has a powerful, green, fatty, fruity odor and a melon, banana flavor. Prepared from n-hept-2-one by hydration.
Chemical Properties3-Heptanone has a fruity, green, fatty, sweet, ethereal, powerful odor and a melon, banana favor.
Chemical Propertiescolourless liquid
Chemical PropertiesEthyl butyl ketone is a colorless liquid with a powerful, fruity odor.
OccurrenceReported found in apple juice, banana, peach, pear, spearmint oil, Parmesan cheese, butter, cream, lean fsh, fsh oil, roasted chicken, cooked beef, coffee, peanut oil, pecan, yellow passion fruit, plumcot, beans, plum brandy, sesame seed, mango and cooked shrimps
UsesSolvent and intermediate for organic materials
Uses3-Heptanone is a seven carbon ketone with a “fruity” scent. It is often used as a perfume/fragrance industry and can also be applied as a solvent.
UsesSolvent mix for air-dried and baked finishes, for polyvinyl and nitrocellulose resins.
UsesEthyl butyl ketone is used as a solvent fornitrocellulose and polyvinyl resins, and as anintermediate in organic synthesis.
Production MethodsEnBK is produced either by catalytic dehydrogenation of 3-heptanol or by hydrogenation of the mixed alcohol condensation product of propionaldehyde and methyl ethyl ketone. Commercial samples can be 95% pure.
PreparationFrom n-hept-2-one by hydration.
DefinitionChEBI: A dialkyl ketone with butyl and ethyl as the two alkyl groups.
Aroma threshold valuesDetection: 7 5 to 160 ppb.
Taste threshold valuesTaste characteristics at 50 ppm: ketonic, with a cheese-like creamy character.
Synthesis Reference(s)Journal of the American Chemical Society, 94, p. 1788, 1972 DOI: 10.1021/ja00760a084
Tetrahedron Letters, 23, p. 2379, 1982 DOI: 10.1016/S0040-4039(00)87347-5
Synthetic Communications, 22, p. 1589, 1992 DOI: 10.1080/00397919208021632
General DescriptionColorless odorless liquid with a mild fruity odor. Flash point 140°F.
Air & Water ReactionsFlammable.
Reactivity Profile3-Heptanone is reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion. Reacts with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. May react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4. Irritating vapors and toxic gases may be formed when involved in fire [USCG, 1999].
HazardModerate fire risk.
Health HazardShort term exposure can cause irritation of eyes, nose, throat and lungs. High concentrations may cause headache, dizziness or unconsciousness.
Health HazardInhalation of the vapor of ethyl butyl ketonecan cause irritation to the eyes, skin, andmucous membranes. Its irritation effect wasmild on rabbit skin and eyes. Prolonged skincontact can cause dermatitis. Exposure to4000 ppm for 4 hours proved fatal to rats.Ingestion can cause headache and narcosis,and in large doses coma can occur.
LD50 value, oral (rats): 2760 mg/kg.
Fire HazardSpecial Hazards of Combustion Products: Irritating vapors and toxic gases, such as carbon dioxide and carbon monoxide, may be formed when involved in fire.
Safety ProfileModerately toxic by ingestion and inhalation. A skin and eye irritant. A flammable liquid. Can react with oxidizing materials. To fight fire, use foam, Co2, dry chemical. See also KETONES.
Potential ExposureEthyl butyl ketone is used as a solvent and as an intermediate in organic synthesis. It is a solvent for vinyl and nitrocellulose resins. It is used in food flavoring
Environmental fateChemical/Physical. 3-Heptanone will not hydrolyze because it has no hydrolyzable functional group.
ShippingUN1224 Ketones, liquid, n.o.s., Hazard Class: 3; Labels: 3-Flammable liquid, Technical Name Required.
IncompatibilitiesMay form explosive mixture with air. Violent reaction with strong oxidizers, acetaldehyde, perchloric acid. Attacks some plastics, rubber and coatings
Waste DisposalDissolve or mix the material with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber. All federal, state, and local environmental regulations must be observed
3-Heptanone Preparation Products And Raw materials
Raw materials(NE)-N-heptan-3-ylidenehydroxylamine–>1-HEPTEN-3-OL–>ethylbutylacetamide–>3-HEPTANOL–>2-ETHYLHEXANAL–>Heptane
Preparation Products3-HEPTANOL–>2-Heptanone–>4-Heptanone–>2-Hexanone–>(S)-2-AMINO-2-ETHYLHEXANOIC ACID–>3-AMINOHEPTANE

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