HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Pentan-2-on
PENTAN-2-ONE · METHYL PROPYL KETONE · MPK · 2-Pentanon · METHYL N-PROPYL KETONE · PENTANONE-2 · FEMA 2842 · 2-Pentanone, 99%, pure
Identifikatoren & physikalische Daten
| CAS No. | 107-87-9 |
|---|---|
| Summenformel | C5H10O |
| Durchschnittliche Molmasse | 86,13 g/mol |
| Monoisotopische Masse | 86,07316494 g/mol |
| SMILES | CCCC(C)=O |
| InChIKey | XNLICIUVMPYHGG-UHFFFAOYSA-N |
| PubChem CID | 7895 |
| ChEMBL | CHEMBL45345 |
| ChEBI | CHEBI:16472 |
| EC No. | 203-528-1 |
| DTXSID | DTXSID0021888 |
| Lokaler Name | Pentan-2-on |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 47,9 |
| Stoffklassen | Flammable agents - 3rd degree |
| Lipide | Fatty Acyls [FA] -> Oxygenated hydrocarbons [FA12] |
| Solvents | Solvents -> Ketones (<C12) |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (2-Pentanone) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | log Kow = 0.91 |
| Geruch | Characteristic acetone-like odor |
| Lebensmittelzusatzstoffe | ANTIOXIDANT, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.809 at 68 °F (USCG, 1999) - Less dense than waterwill float0.809 at 20 °C/4 °CRelative density (water = 1): 0.80.801-0.8060.810.801-0.806 @25 °C0.809 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Viscosity | 0.473 cp at 25 °C |
| Color/Form | Colorless liquidColorless to water-white liquid |
| Schmelzpunkt | -78 °C (lit.) |
| Siedepunkt | 101-105 °C (lit.) |
| Dampfdruck | 27 mm Hg ( 20 °C) |
| Brechungsindex | n20/D 1.39(lit.) |
| FEMA | 2842 | 2-PENTANONE |
| Flammpunkt | 45 °F |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | water: soluble72.6g/L at 20°C (OECD Test Guideline 105)43 g/L (20 ºC) |
| Aggregatzustand | Liquid |
| Farbe | Colorless to Almost colorless |
| Geruch | at 1.00 % in dipropylene glycol. sweet fruity ethereal wine banana woody |
| Explosionsgrenze | 1.56-8.70%(V) |
| Geruchsart | fruity |
| Geruchsschwelle | 0.028ppm |
| Biologische Quelle | synthetic |
| Spezifische Wärmekapazität | Cp(liquid): 2.14 J/(g·K), at 25℃ |
| JECFA Number | 279 |
| Merck | 14,6114 |
| BRN | 506058 |
| Henry-Konstante | 12.30 at 25.00 °C (headspace-GC, Straver and de Loos, 2005) |
| Dielektrizitätskonstante | 16.8(14℃) |
| Stabilität | Stable. Highly flammable - note low flashpoint. Incompatible with strong bases, oxidizing agents, reducing agents. |
| Kosmetik-Inhaltsstoffe Funktionen | SOLVENT |
| InChI | 1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 |
| InChIKey | XNLICIUVMPYHGG-UHFFFAOYSA-N |
| SMILES | CCCC(C)=O |
| LogP (Verteilungskoeffizient) | 0.857 at 20℃ |
| CAS Datenbank | 107-87-9(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Pentanone(107-87-9) |
| EPA chemische Informationen | 2-Pentanone (107-87-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.3% (6 of 1881) of reports.DangerH225 (31.3%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P305+P351+P338, P319, P330, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1881 reports by companies from 24 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 2-PentanoneRegulation (EC) No 1831/2003 (amended)2-Pentanone is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Pentanone are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 12-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/114912-Pentanone: HSNO Approval: HSR001046 Approved with controlsThe 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.· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.Highly flammable. Vapour/air mixtures are explosive. |
| Brandpotenzial | A highly flammable liquid. A very dangerous fire hazard when exposed to heat or flame ... |
| Gesundheitsgefahren | Exposure can cause irritation of eyes, nose and throat. (USCG, 1999)· Inhalation or contact with material may irritate or burn skin and eyes. |
| Gefahrenübersicht | Causes CNS depression and fatty degeneration of the liver after inhalation of high doses by experimental animalsA respiratory tract irritant[ACGIH] |
| DOT-Nummer und Handbuch | 1249 127 |
| FDA-Anforderungen | Methyl propyl ketone 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 |
| UN-Einstufung | UN Hazard Class: 3UN Pack Group: II |
| Reactivity Alerts | Highly Flammable |
| OSHA Standards | Permissible Exposure Limit: Table Z-1 8-hr Time Weighted Avg: 200 ppm (700 mg/cu m).Vacated 1989 OSHA PEL TWA 200 ppm (700 mg/cu m)STEL 250 ppm (875 mg/cu m) is still enforced in some states. |
| Brandbekämpfung | Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:Use alcohol-resistant foam, powder, 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. Do NOT induce vomiting. Refer for medical attention . |
| Freisetungsmaßnahmen | · CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. |
| Erste Hilfe | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.General First Aid:(General first aid procedures) |
| Sichere Lagerung | Fireproof. |
| Expositionsschutz und Persönliche Schutzausrüstung | · Wear positive pressure self-contained breathing apparatus (SCBA).12832.0 [ppm] |
| Brandbekämpfungsverfahren | In case of fire: keep drums, etc., cool by spraying with water. AFFF, alcohol-resistant foam, powder, carbon dioxide.If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use "alcohol" foam, carbon dioxide, or dry chemical. |
| Lagerbedingungen | Store in tightly closed containers in a cool, well ventilated area away from oxidizers. Where possible, automatically pump liquid from drums or other storage containers to process containers. Sources of ignition such as smoking and open flames are prohibited where this chemical is handled, used or stored. Metal containers involving the transfer of 5 gallons or more of this chemical should be grounded and bonded. Drums must be equipped with self-closing valves, pressure vacuum bungs, and flame arresters. Use only non-sparking tools and equipment, especially when opening and closing containers of this chemical. Wherever this chemical is used, handled, manufactured, or stored, use explosion-proof electrical equipment and fittings. |
| Reinigungsverfahren | Evacuate and restrict persons not wearing protective equipment from area of spill or leak until cleanup is complete. Remove all ignition sources. Establish forced ventilation to keep levels below explosive limit. Absorb liquids in vermiculite, dry sand, earth, peat, carbon, or similar material and deposit in sealed containers. Keep this chemical 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. |
| 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.Incineration /SRP: with effective emission controls./... In this study, a strain of the dimorphic black yeast Exophiala lecanii-corni, which has been shown to degrade high concentrations of toluene in a bioreactor, was evaluated for its ability to degrade a variety of VOCs, both individually and in mixtures. The fungus was found to be able to use toluene, ethyl benzene, methyl propyl ketone, n-butyl acetate, and ethyl ethoxypropionate as sole sources of carbon and energyhowever, E. lecanii-corni was unable to degrade either xylene or benzene. When mixtures of chemicals were added to cultures of E. lecanii-corni, the fungus again degraded all of the chemicals except xylene and benzene. ... . These preliminary studies indicate that E. Lecanii-corni would be a feasible organism to use in biofiltration due to its ability to degrade a wide range of VOCs, even under harsh environmental conditions.... The biofilter, packed with cubed polyurethane foam media and operated with an empty bed residence time of 15s, was supplied with a four-component mixture of n-butyl acetate, methyl ethyl ketone, methyl propyl ketone, and toluene at target influent concentrations of 124, 50.5, 174, and 44.6 mg/cu m, respectively. This corresponds to a total VOC loading rate of 94.3g/(cu m.hr). Biofilter performance was evaluated over a 94-day period for three loading conditions intended to simulate processes generating contaminated gases only during daytime operation, daytime operation with weekend shutdown periods, and with long term (9-day) shutdown. Results indicate that fungal biofilters can be an effective alternative to conventional abatement technologies for treating solvent contaminated off-gases even under discontinuous loading conditions. |
| Verschüttetes entsorgen | Ventilation. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT wash away into sewer. |
| Körperbelastung | 2-Pentanone was detected, but not quantified, in 2 of 12 samples of human milk from 4 urban/industrial areas in the USA(1). 2-Pentanone was detected, not quantified in human milk samples from Jersey City and Bayonne, New Jersey(2). |
| Wechselwirkungen | Thresholds responses of odor, nasal pungency (irritation), and eye irritation were measured for single chemicals (1-propanol, 1-hexanol, ethyl acetate, heptyl acetate, 2-pentanone, 2-heptanone, toluene, ethyl benzene, and propyl benzene) and mixtures of them (two three-component mixtures, two six-component mixtures, and one nine-component mixture). Nasal pungency was measured in subjects lacking a functional sense of smell (i.e., anosmics) to avoid interference from olfaction. Various degrees of stimulus agonism (additive effects) were observed for each of the three sensory channels when testing mixtures. As the number of components and the lipophilicity of such components in the mixtures decreased, so did the degree of agonism. Synergistic stimulus agonism characterized the eye-irritation response for the most complex (the nine-component) and the most lipophilic (one of the six-component) mixtures. Physicochemical properties play a large role in the determination of sensitivity to airborne chemicals, particularly to their ability to evoke irritation. While this has revealed itself previously with respect to single chemicals, it seems to have relevance to mixtures as well.Chloroform-induced liver injury was evaluated in male rats pretreated (15 mmol/kg, orally) with 2-pentanone. After 18 hr, a challenging dose of chloroform (0.50 or 0.75 mL/kg, ip) was given, it potentiated chloroform-induced liver damage. The severity of the potentiated hepatotoxic response increased significantly with the ketone C chain length. |
| Zielorgane | Eyes, skin, respiratory system, central nervous system |
| Ökotoxizitätswerte | LC50 Pimephales promelas (Fathead minnow, age 32 days, mean length 18.4 mm, mean weight 0.095 g) 1240 mg/L/96 hr (95% confidence limit: 1190-1290 mg/L)flow through, 24.4 °C, pH 7.7, dissolved oxygen 7.2 mg/L, hardness 44.5 mg/L CaCO3, alkalinity 42.6 mg/L CaCO3 /97% purity/EC50 Pimephales promelas (Fathead minnow, age 32 days, mean length 18.4 mm, mean weight 0.095 g) 1210 mg/L/96 hrflow through, 24.4 °C, pH 7.7, dissolved oxygen 7.2 mg/L, hardness 44.5 mg/L CaCO3, alkalinity 42.6 mg/L CaCO3Effect: Affected fish lost schooling behavior and swam in a corkscrew/spiral pattern near the tank surface. They were hyperactive and overreactive to external stimuli, had increased respiration and edema, were darkly colored, and lost equilibrium prior to death. /97% purity/ |
| Umweltverhalten | TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 75(SRC), determined from a log Kow of 0.91(2) and a regression-derived equation(3), indicates that 2-pentanone is expected to have high mobility in soil(SRC). Volatilization of 2-pentanone from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 8.36X10-5 atm-cu m/mole(4). 2-Pentanone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 35.4 mm Hg(5). 2-Pentanone has been shown to biodegrade under aerobic conditions(6-8).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 75(SRC), determined from a log Kow of 0.91(2) and a regression-derived equation(3), indicates that 2-pentanone is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon a Henry's Law constant of 8.36X10-5 atm-cu m/mole(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 12 hours and 6.6 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 3(SRC), from its log Kow(2) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is low(SRC). 2-Pentanone is expected to biodegrade in water based on a screening test designed to simulate a polluted river, where the 5 day theoretical BOD for 2-pentanone was 43%(7).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2-pentanone, which has a vapor pressure of 35.4 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 2-pentanone 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 3.5 days(SRC), calculated from its rate constant of 4.56X10-12 cu cm/molecule-sec at 25 °C(3). 2-Pentanone contains chromophores that absorb at wavelengths >290 nm and therefore may be susceptible to direct photolysis by sunlight(4). |
| Lebensmitteluntersuchungswerte | /IT IS USED IN/ NON-ALCOHOLIC BEVERAGES AT 13 PPMICE CREAM, ICES, ETC 34 PPMCANDY & BAKED GOODS AT 32 PPM.2-Pentanone was detected at a concn of 0.01 ug/g in the volatiles of pineapples(1). 2-Pentanone was identified, not quantified, in the volatiles of blue cheese(2), cured pork(3), beef(4), bananas(5), mango(6), chickpea seeds(7), chicken, mutton and pork(8), kiwi(9), Beaufort cheese(10), roasted filberts(11), fish sauce(12), and dry cured and spoiled ham(13). 2-Pentanone was identified, not quantified, in the volatiles of bananas, white bread, soybeans, potato chips, and toasted oats(14). 2-Pentanone was detected at a concn of 45-245 ppb in dry beans, and 59 and 29 ppb in split peas and lentils(15). |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Expositionspfade | The substance can be absorbed into the body by inhalation of its vapour and by ingestion.inhalation, ingestion, skin and/or eye contact |
| Milk Concentrations | ENVIRONMENTAL: 2-Pentanone was identified, not quantified, in milk samples from Australia(1). 2-Pentanone was detected, but not quantified, in 2 of 12 samples of human milk from 4 urban/industrial areas in the USA(2). 2-Pentanone was detected, not quantified in human milk samples from Jersey City and Bayonne, New Jersey(3). |
| Plant Concentrations | REPORTED FOUND IN WOOD SPIRIT ... ALSO REPORTED PRESENT IN ANANAS SATIVUS ... FEW BANANA SPECIES, GRAPE VINES, & SOME CITRUS FRUITS. /FROM TABLE/Trees and other plants including bay-leafed willow, European fir, evergreen cypress, red bilberry shrub, bilberry shrub, and fern emit 2-pentanone(1). 2-Pentanone has been found in split peas and lentils(2), pineapples(3), mango(4), chickpea seeds(5), kiwi(6) and bananas(7). |
| Signs and Symptoms | Cough. Dizziness. Drowsiness. Lethargy. Headache. Sore throat.Dry skin. Redness.Redness. Pain.Abdominal pain. Nausea. See Inhalation.irritation eyes, skin, mucous membranedermatitisnarcosis, coma |
| Effluent Concentrations | 2-Pentanone was identified in the effluent of 1 of 63 industrial plants in the US at a concn of less than 10 ppb(1). 2-Pentanone was detected in the effluent of a timber plant (median concn, 422.5 ppb)5 organics and plastics plants (median concn, 40.4 ppb)2 inorganic chemical producing plants (median concn, 108.1 ppb)1 petroleum refinery (median concn, 8.3 ppb)1 plastics and synthetics plant (median concn, 109.1 ppb)5 pulp and paper products plants (median concn, 10.7 ppb)2 oil and gas extraction facilities (median concn, 137.6 ppb)3 public treatment facilities (median concn, 190.0 ppb)(2). 2-Pentanone was identified, not quantified, in the effluent of common household and garden waste in Denmark(3-6). 2-Pentanone was detected at a concn of 0.9 mg/L in the effluent of a shale oil retort facility in Logan Wash, Colorado(7). Air emissions of 2-pentanone (reported as percentage of total emissions) from various locations in Cairo, Egypt were identified with cyclohexene in regular whole (liquid) gas (3.01%), high grade whole (liquid) gas (2.73%) sampled directly from the pump at a gas stationalong a roadway (2.32%), from a bus parking garage hot soak (0.69%), bus parking garage cold start (1.70%), motorcycle emissions (3.23%), petroleum refinery emissions (0.96%), lead smelter (0.36%), cast iron factory emissions (0.49%), and uncombusted natural gas (0.05%)(8). 2-Pentanone was found in highway tunnels in Tuscaroralight duty trucks emitted 0.043 mg/km traveled or 0.632 mg/L fuel used, heavy duty trucks emitted 0.973 mg/km traveled or 3.063 mg/L fuel used(9). 2-Pentanone was not found in rush hour traffic air samples taken at the Oakland-San Francisco Bay Bridge toll plaza 4/23/2001, 3-7 pm, 4/24/2001, 6-10 am, and 3-7 pm(10). |
| Berufliche Expositionsstufe (OEB) | A |
| Arbeitsplatzgrenzwert (OEL) | TWA: 150 ppm (530 mg/m3) |
| Wassergefährdungsklasse (WGK) | 1 |
| Sofort lebensgefährliche Konzentration | 1,500 ppm |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1249 |
| Zollcode | 2914 19 90 |
| RTECS-Nr. | SA7875000 |
| R-Sätze (R) | 11-22-36/37/38 |
| Toxizität | LD50 orally in rats: 3.73 g/kg (Smyth) |
| Gefahrensymbole | F,Xn |
| Sicherheitshinweise (S) | 9-16-29-33-37/39-26 |
| Gefahrenklasse | 3Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 2 |
| Verpackungsgruppe | II |
| Lagerklasse | 3 - Flammable liquids |
| Gefahrstoffdaten | 107-87-9(Hazardous Substances Data) |
| Selbstentzündungstemperatur | 941 °F |
Anwendungen & Verwendung
Occurrence
Reported found in wood spirit; also present in Ananas sativus; a few banana species, grapevines and some citrus fruits. Also reported found in over 120 foods and beverages including fresh apple, papaya, fresh blackberry, vinegar, wheaten bread, other types of bread, Swiss cheese, Camembert cheese, cheddar cheese, other cheeses, white wine, unprocessed rice, water yam, apricot, orange juice, guava, grapes, pear, pineapple, strawberry, asparagus, carrot, celery, peas, tomato, butter, yogurt, cream, milk powder, buttermilk, boiled egg, caviar, raw fish, cooked chicken and beef, pork fat, pork liver, hop oil, beer, cognac, rum, bourbon whiskey, white wine, cocoa, coffee, roasted filberts and peanuts, peanut oil, potato chips, oat flakes, honey, soybean, passion fruit, plum, beans, mushroom, starfruit, trassi, mango, globe artichoke, rice, soursop, malt, loquat, endive, shrimp, crab, lamb’s lettuce and cape gooseberry.
Verwenden
2-Pentanone is used as a solvent for lacquers and surface coatings. It acts as a flavoring agent. It is also used as a solvent for cleaning and degreasing purpose. Further, it serves as an intermediate, paint additive and coating additive.
Herstellung & Synthese
synthetische
2-Pentanone was Prepared by dry distillation of a mixture consisting of calcium acetate and calcium butyrate; also by oxidation of sodium or ammonium n-caproate with H2O2.