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Heptan-3-on
HEPTAN-3-ONE · ETHYL BUTYL KETONE · FEMA 2545 · 3-Heptanon · heptane-3-one · Butyl Ethanone · n-Heptan-3-one · heptan-3-
Identifikatoren & physikalische Daten
| CAS No. | 106-35-4 |
|---|---|
| Summenformel | C7H14O |
| Durchschnittliche Molmasse | 114,19 g/mol |
| Monoisotopische Masse | 114,10446507 g/mol |
| SMILES | CCCCC(=O)CC |
| InChIKey | NGAZZOYFWWSOGK-UHFFFAOYSA-N |
| PubChem CID | 7802 |
| ChEBI | CHEBI:50139 |
| EC No. | 203-388-1 |
| DTXSID | DTXSID2047438 |
| Lokaler Name | Heptan-3-on |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 66,8 |
| Stoffklassen | Flammable agents - 2nd degree |
| Lipide | Fatty Acyls [FA] -> Oxygenated hydrocarbons [FA12] |
| Solvents | Solvents -> Ketones (<C12) |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (3-Heptanone) -> IFRA transparency List |
| Geruch | GREEN ODORPowerful, fruity odor |
| Geschmack | MELON, BANANA FLAVOR |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.818 (USCG, 1999) - Less dense than waterwill float0.8183 at 20 °C/4 °CBulk density: 6.8 lb/galRelative density (water = 1): 0.80.813-0.8180.820.818 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Viscosity | 0.84 cP at 20 °C |
| Color/Form | Clear liquidColorless liquid |
| Schmelzpunkt | -39 °C (lit.) |
| Siedepunkt | 146-149 °C (lit.) |
| Dampfdruck | 1.4 at 25 °C (quoted, Verschueren, 1983) |
| FEMA | 2545 | 3-HEPTANONE |
| Brechungsindex | n20/D 1.408(lit.) |
| Flammpunkt | 106 °F |
| Lagerbedingungen | Flammables area |
| Löslichkeit | 4.3g/l3.3 g/L (20 ºC) |
| Aggregatzustand | Liquid |
| Farbe | Clear slightly yellow |
| Geruch | at 1.00 % in dipropylene glycol. powerful green fatty fruity |
| Geruchsart | green |
| Biologische Quelle | synthetic |
| JECFA Number | 285 |
| BRN | 506161 |
| Henry-Konstante | 4.38 x 10-4(atmm3/mol) at 37 °C (static headspace-GC, Bylaite et al., 2004) |
| Dielektrizitätskonstante | 12.9(22℃) |
| Stabilität | 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. |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3 |
| InChIKey | NGAZZOYFWWSOGK-UHFFFAOYSA-N |
| SMILES | CCCCC(=O)CC |
| LogP (Verteilungskoeffizient) | 1.97 |
| CAS Datenbank | 106-35-4(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Heptanone(106-35-4) |
| EPA chemische Informationen | 3-Heptanone (106-35-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226: Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P317, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1754) of reports.H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| Regulatorische Informationen | Chemical: 3-Heptanone3-Heptanone: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | Special Hazards of Combustion Products: Irritating vapors and toxic gases, such as carbon dioxide and carbon monoxide, may be formed when involved in fire. (USCG, 1999)Flammable. Above 46 °C explosive vapour/air mixtures may be formed. |
| Brandpotenzial | PROBLEM OF FLAMMABILITY SHOULD NOT BE GREAT UNLESS MATERIAL IS HANDLED @ ELEVATED TEMP.BEFORE HEAT IS APPLIED FOR PURPOSE OF WELDING OR CUTTING A VESSEL THAT HAS CONTAINED KETONES, THE VESSEL SHOULD BE EMPTIED & PURGED TO REMOVE EVERY TRACE OF FLAMMABLE MATERIAL. |
| Gesundheitsgefahren | Short term exposure can cause irritation of eyes, nose, throat and lungs. High concentrations may cause headache, dizziness or unconsciousness. (USCG, 1999) |
| Gefahrenübersicht | Inhalation of high concentrations can cause CNS depressionA skin, eye, and respiratory tract irritant[ICSC] |
| DOT-Nummer und Handbuch | 1224 127 |
| FDA-Anforderungen | 3-Heptanone is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part. |
| Reaktive Gruppe | Ketones |
| EG-Einstufung | Symbol: XnR: 10-20-36S: (2)-24 |
| UN-Einstufung | UN Hazard Class: 3 |
| Reactivity Alerts | Highly Flammable |
| Brandbekämpfung | Fire Extinguishing Agents Not to Be Used: Water.Use powder, foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water. |
| Erste-Hilfe-Maßnahmen | Fresh air, rest. Refer for medical attention.Remove contaminated clothes. Rinse skin with plenty of water or shower.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. Rest. Refer for medical attention . |
| Erste Hilfe | Excerpt from NIOSH Pocket Guide for Ethyl butyl ketone:(General first aid procedures) |
| Sichere Lagerung | Fireproof. |
| Expositionsschutz und Persönliche Schutzausrüstung | 10.0 [ppm] |
| Lagerbedingungen | Prior to working with this chemical you should be trained on its proper handling and storage. Ethyl butyl ketone must be stored to avoid contact with oxidizers such as peroxides, chlorates, perchlorates, permanganates, and nitrates, because violent reactions occur. Store in tightly closed containers in a cool, well-ventilated area away form heat. Sources of ignition such as smoking and open flames are prohibited where ethyl butyl ketone is used, handled, or stored in a manner that could create a potential fire or explosion hazard.... OPEN LIGHTS OR OTHER AGENCIES LIABLE TO IGNITE VAPOR SHOULD BE EXCLUDED FROM THOSE AREAS WHERE THE LIQ IS BEING STORED OR USED. STORAGE TANKS IN THE OPEN SHOULD BE BUNDED ... & A RAMPED SILL ... CONSTRUCTED AT DOORWAYS OF STOREROOMS ... PROCESS BUILDINGS ... & ... PLANT /CONSTRUCTED & SITED/...TO PREVENT /LIQ SPREAD/ ... . /KETONES/ |
| Reinigungsverfahren | 1. REMOVE ALL IGNITION SOURCES. 2. VENTILATE AREA OF SPILL OR LEAK. 3. FOR SMALL QUANTITIES, ABSORB ON PAPER TOWELS. EVAPORATE IN SAFE PLACE (SUCH AS FUME HOOD). ALLOW ... EVAPORATING VAPORS TO COMPLETELY CLEAR THE HOOD DUCTWORK. BURN THE PAPER IN SUITABLE LOCATION AWAY FROM COMBUSTIBLE MATERIALS.Evacuate and restrict persons not wearing protective equipment from area of spill or leak until cleanup is complete. Remove all ignition sources. Ventilate area of spill or leak. Absorb liquids in vermiculite, dry sand, earth, peat, carbon, or similar material and deposit in sealed containers. Keep ethyl butyl ketone out of a confined space ... because of the possibility of an explosion ... It may be necessary to contain and dispose of this chemical as a hazardous waste. If material or contaminated runoff enters waterways, notify downstream users of potentially contaminated waters. Contact your Department of Environmental Protection or your regional office of the federal EPA for specific recommendations. If employees are required to clean up spills, they must be properly trained and equipped. OSHA 1910.120(q) may be applicable.Absorb on paper. Evaporate on a glass or iron dish in hood. Burn the paper. |
| Freisetung ohne Brand | Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]: |
| Entsorgungsverfahren | SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air qualitypotential migration in soil or watereffects on animal, aquatic, and plant lifeand conformance with environmental and public health regulations.LARGE QUANTITIES CAN BE COLLECTED & ATOMIZED IN SUITABLE COMBUSTION CHAMBER EQUIPPED WITH AN APPROPRIATE EFFLUENT GAS CLEANING DEVICE. ETHYL BUTYL KETONE SHOULD NOT BE ALLOWED TO ENTER A CONFINED SPACE SUCH AS A SEWER, BECAUSE OF POSSIBILITY OF EXPLOSION.Spray into a furnace. Incineration will become easier by mixing with a more flammable solvent. |
| Verschüttetes entsorgen | Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Ventilation. Collect leaking and spilled liquid in sealable metal containers as far as possible. Absorb remaining liquid in dry sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT wash away into sewer. |
| Preventive Measures | SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.Do not eat, drink, or smoke during work. Wash hands before eating.Work practices and industrial hygiene techniques should minimize the volatilization of ketones in the workroom air in order to ensure that the exposure limits are not exceeded. /Ketones/For more Preventive Measures (Complete) data for 3-HEPTANONE (6 total), please visit the HSDB record page. |
| Isolation and Evacuation | Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]: |
| Körperbelastung | In a pilot study of pollutants in the breast milk of women living in 4 urban industrial areas in the USA, 3-heptanone was qualitatively identified in 4 of 12 samples(1). 3-Heptanone was found in 1 of 6, 1 of 5, and 2 of 12 breast milk samples from women living in Bayonne, NJ, Jersey City, NJ and Pittsburgh, PA, respectively(2). None of the 10 Baton Rouge, LA or 9 Charleston, WV breast milk samples contained 3-heptanone(2). 3-Heptanone was identified, not quantified in human urine samples(3). |
| Wechselwirkungen | ... Large multiple doses (1.5 g/kg/day, 5 days/week, 14 weeks) of methyl ethyl ketone (MEK) given by gavage potentiated EBK (2 g/kg/day, 5 days/week for 14 weeks) neurotoxicity but 5-methyl-2-octanone did not. MEK modestly increased the urinary excretion of two neurotoxic gamma-diketones, 2,5-heptanedione, and 2,5-hexanedione, when MEK was given by gavage with EBK. When rats were exposed to EBK (700 ppm) and MEK (700 or 1400 ppm) in combination by inhalation exposure, serum 2,5-heptanedione levels were increased approximately 2.5 times. This effect was absent at MEK levels of 70 ppm. The serum from rats exposed to EBK or EBK/MEK combinations did not contain 2,5-hexanedione. ... |
| Zielorgane | Eyes, skin, respiratory system, central nervous system |
| Umweltverhalten | TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 44(SRC), determined from a water solubility of 4,300 mg/L(2) and a regression-derived equation(3), indicates that 3-heptanone is expected to have very high mobility in soil(SRC). Volatilization of 3-heptanone from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 9.1X10-5 atm-cu m/mole(SRC), derived from its vapor pressure, 2.6 mm Hg(4) and its water solubility(2). 3-Heptanone is expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(4). Biodegradation of 3-heptanone may be expected based upon screeening aqueous biodegradation tests(5).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 44(SRC), determined from a water solubility of 4,300 mg/L(2) and a regression-derived equation(3), indicates that 3-heptanone is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 9.1X10-5 atm-cu m/mole(SRC), derived from its vapor pressure, 2.6 mm Hg(4) and its water solubility(2). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 13 hours and 7.4 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 6(SRC), from its water solubility(2) and a regression-derived equation(3), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation of 3-heptanone may be expected based upon screeening aqueous biodegradation tests(6).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 3-heptanone, which has a vapor pressure of 2.6 mm Hg at 20 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 3-heptanone is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC)the half-life for this reaction in air is estimated to be 2 days(SRC), calculated from its rate constant of 7.9X10-12 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). 3-Heptanone contains chromophores that absorb at wavelengths >290 nm and therefore may be susceptible to direct photolysis by sunlight(4). |
| Lebensmitteluntersuchungswerte | 3-Heptanone is a volatile constituent of beef flavor(1) and frankfurters(2). |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Expositionspfade | The substance can be absorbed into the body by inhalation of its vapour.inhalation, ingestion, skin and/or eye contact |
| Milk Concentrations | In a pilot study of pollutants in the breast milk of women living in 4 urban industrial areas in the USA, 3-heptanone was qualitatively identified in 4 of 12 samples(1). 3-Heptanone was found in 1 of 6, 1 of 5, and 2 of 12 breast milk samples from women living in Bayonne, NJ, Jersey City, NJ and Pittsburgh, PA, respectively(2). None of the 10 Baton Rouge, LA or 9 Charleston, WV breast milk samples contained 3-heptanone(2). |
| Signs and Symptoms | Cough. Dizziness. Headache. Sore throat. Unconsciousness.Dry skin. Redness.Redness. Pain.irritation eyes, skin, mucous membraneheadache, narcosis, comadermatitis |
| Effluent Concentrations | 3-Heptanone was qualitatively identified in advanced waste treatment water from Pomona, CA in October of 1974(1). 3-Heptanone was qualitatively identified in effluents from one Illinois Publicly Owned Treatment Work (POTW)(2). 3-Heptanone was qualitatively detected in raw effluent from a textile finishing plant(3). A section of a polyethylene pipe commonly used for distribution of drinking water was soaked in mineral water for 48 hours and 3-heptanone was qualitatively identified in the water(4). |
| Soil Adsorption/Mobility | The Koc of 3-heptanone is estimated as 44(SRC), using a water solubility of 4,300 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 3-heptanone is expected to have very high mobility in soil. |
| TSCA Test Submissions | The metabolism of ethyl n-butyl ketone (EBK) to neurotoxic diketones was studied in male Charles River rats exposed by inhalation to 0 or 700 ppm EBK (3 groups each of 5 animals/group) or to 700 ppm EBK with added exposure to methyl ethyl ketone (MEK) at 70, 700 or 1400 ppm (1 group each with 5 animals/group) for four consecutive daily exposures of 20, 16, 16, and 20 hrs. The 4 exposures by inhalation to 700 ppm EBK resulted in mean serum 2,5-heptanedione (HPD) levels of 10 ug/ml. Four combined exposure to 700 ppm EBK and 700 or 1400 ppm produced a 2.5-fold increase in the serum concentration of HD. 2,5-Hexanedione (HXD) was not detected in serum following EBK or EBK/MEK exposure.The metabolism of ethyl n-butyl ketone (EBK) to neurotoxic diketones was studied in male Charles River rats exposed 5 days/week for 14 weeks by gavage to EBK at dose levels of 0, 0.25, 0.5, 1, 2 or 4 g/kg either alone or followed by 0.75 or 1.5 g MEK/kg or 1.5 g 5-methyl-2-octanone (MO) or nothing. Animals given 4 mg/kg EBK or 2 or 4 g EBK/kg in combination with MEK or MO developed central nervous system (CNS) depression and died after 1 or 2 doses. Nonchemical induced mortality (gavage pneumonitis was also observed at lower dose levels: 0 survivors at 1 g/kg EBK/0.75 k/kg MEK and 1 survivor at 0.5 and 0.25 g/kg EBK with 0.75 g/kg MEK and 0.5 g/kg EBK with 1.5 g/kg MEK. Both (2,5-heptanedione) (HPD) and 2,5-hexanedione (HXD) were excreted in the 48-hr urine samples from rats given 2 or 1 g/kg EBK or 1 g/kg EBK/1.5 kg MEK or MO. MEK but not MO appeared to increase both HPD and HXD excretion. Rats given 2 g/kg EBK or 1 g/kg EBK/1.5 g/kg MEK developed compound-related neuropathic lesions, including "giant" axonal neuropathy in the CNS and peripheral nervous system (PNS). The PNS was more affected than the CNS. The most affected areas of the PNS were the tibial branches innervating the calf. Doses of 1 g/kg EBK or lower did not produce neurotoxicity. |
| Berufliche Expositionsstufe (OEB) | A |
| Arbeitsplatzgrenzwert (OEL) | TWA: 50 ppm (230 mg/m3) |
| Wassergefährdungsklasse (WGK) | 2 |
| Sofort lebensgefährliche Konzentration | 1,000 ppm |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2810 6.1/PG 3 |
| Zollcode | 29141990 |
| RTECS-Nr. | MJ5250000 |
| R-Sätze (R) | 22-38-40-48/20/22-36-20-10 |
| Toxizität | Acute oral LD50 for rats 2,760 mg/kg (quoted, RTECS, 1985). |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 36-24-36/37-24/25 |
| Gefahrenklasse | 3Acute Tox. 4 InhalationEye Irrit. 2Flam. Liq. 3Skin Irrit. 2 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
| Gefahrstoffdaten | 106-35-4(Hazardous Substances Data) |
Anwendungen & Verwendung
Beschreibung
3-Heptanone has a powerful, green, fatty, fruity odor and a melon, banana flavor. Prepared from n-hept-2-one by hydration.
Occurrence
Reported 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
Verwenden
3-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.
Herstellung & Synthese
synthetische
From n-hept-2-one by hydration.