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Isopropylacetat
IPAC · IPrOAc · propan-2-yl acetate · FEMA 2926 · ACETIC ACID ISOPROPYL ESTER · CH3COOCH(CH3)2 · Ispropyl acetate · 2-Propyl acetate
Identifikatoren & physikalische Daten
| CAS No. | 108-21-4 |
|---|---|
| Summenformel | C5H10O2 |
| Durchschnittliche Molmasse | 102,13 g/mol |
| Monoisotopische Masse | 102,06807956 g/mol |
| SMILES | CC(=O)OC(C)C |
| InChIKey | JMMWKPVZQRWMSS-UHFFFAOYSA-N |
| PubChem CID | 7915 |
| ChEMBL | CHEMBL1608674 |
| ChEBI | CHEBI:230546 |
| EC No. | 203-561-1 |
| DTXSID | DTXSID2025478 |
| Lokaler Name | Isopropylacetat |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 66,5 |
| Stoffklassen | Flammable agents - 3rd degreeVolatile Organic Compound (VOC) |
| Solvents | Solvents -> Esters (<C12) |
| Kosmetika | Cosmetic ingredients (Isopropyl Acetate) -> CIR (Cosmetic Ingredient Review)Solvent |
| SpringerMaterials Properties | Schoenflies notation |
| Duftstoffe | Fragrance Ingredient (Isopropyl acetate) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | log Kow = 1.02 |
| Geruch | Aromatic... Fruity odor.Quality: sweet, esterhedonic tone: pleasant to unpleasantPleasant-odored |
| Geschmack | ON DILUTION A SWEET APPLE-LIKE FLAVOR |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.874 at 68 °F (USCG, 1999) - Less dense than waterwill float0.8718 @ 20 °C/4 °CDENSITY OF SATURATED AIR: 1.24 (AIR= 1)CONVERSION FACTORS: 1 MG/L= 240 PPM1 PPM= 4.17 MG/CU MSPECIFIC HEAT: 0.46 CAL/GBULK DENSITY: 7.17 LB/GAL @ 20 °CHEAT OF VAPORIZATION: 135 BTU/LBRelative density (water = 1): 0.880.856-0.862 (20 °C)0.872 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Viscosity | 0.49 CENTIPOISE @ 25 °C |
| Schmelzpunkt | -73 °C |
| Siedepunkt | 88.8 °C |
| Dampfdichte | 3.5 (vs air) |
| Dampfdruck | 47 mm Hg ( 20 °C) |
| Brechungsindex | n20/D 1.377(lit.) |
| FEMA | 2926 | ISOPROPYL ACETATE |
| Flammpunkt | 62 °F |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | 1 M HCl: soluble50mg/mL, clear to slightly hazy, colorless2.90 g/100 mL |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless |
| Geruch | Pleasant, fruitynonresidual. |
| Explosionsgrenze | 1.8%, 37°F |
| Geruchsschwelle | 0.16ppm |
| Geruchsart | ethereal |
| Biologische Quelle | synthetic |
| Spezifische Wärmekapazität | Cp(liquid): 1.95 J/(g·K), at 25℃ |
| JECFA Number | 305 |
| Merck | 14,5205 |
| BRN | 1740761 |
| Henry-Konstante | 3.3×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| Stabilität | Stable. Flammable - note low flash point. Incompatible with strong oxidizing agents, strong acids, nitrates, alkali metals. May attack some plastics and rubber. |
| Kosmetik-Inhaltsstoffe Funktionen | SOLVENT |
| InChI | 1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3 |
| InChIKey | JMMWKPVZQRWMSS-UHFFFAOYSA-N |
| SMILES | CC(C)OC(C)=O |
| LogP (Verteilungskoeffizient) | 1.03-1.18 at 20℃ |
| Oberflächenspannung | 21.89mN/m at 298.15K |
| CAS Datenbank | 108-21-4(CAS DataBase Reference) |
| NIST chemische Informationen | Acetic acid, 1-methylethyl ester(108-21-4) |
| EPA chemische Informationen | Isopropyl acetate (108-21-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH225: Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for 0.4% (12 of 3126) of reports.H225 (99.6%): Highly Flammable liquid and vapor [Danger Flammable liquids] |
|---|---|
| Regulatorische Informationen | Chemical: Acetic acid, 1-methylethyl esterAcetic acid, 1-methylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 1-methylethyl ester 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: 14-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14777Acetic acid, 1-methylethyl ester: HSNO Approval: HSR001182 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.) |
| Weitere Sicherheitsinformationen | IMAP assessments - Acetate esters (C2-C4): Human health tier II assessment |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.Highly flammable. Vapour/air mixtures are explosive. |
| Brandpotenzial | KEEP AWAY FROM HEAT & OPEN FLAME ... Dangerous fire hazard when exposed to heat, flame, or oxidizers. Moderatedly explosive when exposed to heat or flame.Floats and mixes slowly with water. Flammable, irritating vapor is produced. |
| Gesundheitsgefahren | Vapors irritate eyes and respiratory tracthigh concentrations can be anesthetic. Liquid irritates eyes but causes no serious injurymay cause dermatitisno serious effects if swallowed. (USCG, 1999)· May cause toxic effects if inhaled or absorbed through skin. |
| Gefahrenübersicht | A skin, eye, and respiratory tract irritantInhalation of high concentrations far above the OEL can cause CNS depression[ICSC] |
| DOT-Nummer und Handbuch | 1220 129 |
| FDA-Anforderungen | Isopropyl acetate is an indirect food additive for use only as a component of adhesives.Isopropyl acetate 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 | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| EG-Einstufung | Symbol: F, XiR: 11-36-66-67S: (2)-16-26-29-33Note: C |
| UN-Einstufung | UN Hazard Class: 3UN Pack Group: II |
| Brandbekämpfung | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:Use alcohol-resistant foam, foam, powder, carbon dioxide, fine water spray. In case of fire: keep drums, etc., cool by spraying with water. |
| Erste-Hilfe-Maßnahmen | Fresh air, rest. Refer for medical attention.First rinse with plenty of water for at least 15 minutes, then remove contaminated clothes and rinse again.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. Separated from oxidants, strong acids and strong bases. Dry. Keep in a well-ventilated room. Store in an area without drain or sewer access. |
| Firefighting Hazards | Flashback along vapor trail may occur. |
| Expositionsschutz und Persönliche Schutzausrüstung | · Wear positive pressure self-contained breathing apparatus (SCBA).100.0 [ppm] |
| Brandbekämpfungsverfahren | Extinguish with dry chem, /alcohol/ foam, or carbon dioxide. Water may be ineffective. Cool exposed containers with water.Do not extinguish fire unless flow can be stopped or safely confined. Use water in flooding quantities. Apply water from as far a distance as possible. |
| Lagerbedingungen | STORAGE TANKS ... SHOULD BE SITUATED IN A MOUNDED COMPOUND CONSTRUCTED TO RETAIN MAX QUANTITY OF LIQUID THAT COULD ESCAPE FROM TANKSDRUMS & OTHER SMALLER RECEPTACLES ... SHOULD BE KEPT IN STOREROOM OF FIRE-RESISTANT CONSTRUCTION WITH MOUNDED & RAMPED DOORWAY TO PREVENT ESCAPE OF SPILT LIQUID. /ESTERS/ |
| Reinigungsverfahren | 1. Remove all ignition sources. 2. Ventilate area of spill or leak. 3. For small quantities, absorb on paper towels. Evaporate in a safe place (such as a fume hood). Allow sufficient time for evaporating vapors to completely clear the hood ductwork. Burn the paper in a suitable location away from combustible materials. Large quantities can be collected and atomized in a suitable combustion chamber. |
| Freisetung ohne Brand | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]: |
| Entsorgungsverfahren | SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.1. By absorbing it in vermiculite, dry sand, earth or a similar material and disposing in a secured sanitary landfill. 2. By atomizing in a suitable combustion chamber.Isopropyl acetate is a waste chemical stream constituent which may be subjected to ultimate disposal by controlled incineration.The following wastewater treatment technologies have been investigated for isopropyl acetate: Concentration process: Activated carbon. |
| Zielorgane | Eyes, skin, respiratory system, central nervous system |
| Umweltverhalten | TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 15(SRC), determined from a water solubility of 29,000 mg/l(2) and a regression-derived equation(3), indicates that isopropyl acetate is expected to have very high mobility in soil(SRC). Volatilization of isopropyl acetate from moist soil surfaces is expected to be important(SRC) given a Henry's Law constant of 2.78X10-4 atm-cu m/mole(4). The potential for volatilization of isopropyl acetate from dry soil surfaces may exist(SRC) based on a vapor pressure of 60.4 mm Hg(5,SRC). Isopropyl acetate was determined to have a 5 day BOD of 61% using a settled domestic wastewater seed, and BOD's of 72%, 74% and 76% after 10, 15 and 20 days, respectively(6). When the same inoculum was added to synthetic sea water, the 5, 10, 15 and 20 day BOD's were 14%, 39%, 43%, 49%, respectively(6).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 15(SRC), determined from a water solubility of 29,000 mg/l(2,SRC) and a regression-derived equation(3), indicates that isopropyl acetate is not expected to adsorb to suspended solids and sediment in water(SRC). Isopropyl acetate is expected to volatilize from water surfaces(3,SRC) based upon a Henry's Law constant of 2.78X10-4 atm-cu m/mole(4,SRC). Estimated volatilization half-lives for a model river and model lake are 6 hours and 5 days, respectively(3,SRC). A base-catalyzed second-order hydrolysis rate constant of 9.1X10-2 L/mol-sec(SRC) was estimated using a structure estimation method(2)this corresponds to half-lives of 2.4 years and 88 days at pH values of 7 and 8, respectively(2,SRC). According to a classification scheme(6), an estimated BCF of 2(3,SRC), from the water solubility(2,SRC), suggests that bioconcentration in aquatic organisms is low(SRC). Isopropyl acetate was determined to have a 5 day BOD of 61% using a settled domestic wastewater seed, and BODs of 72%, 74% and 76% after 10, 15 and 20 days, respectively(7). When the same inoculum was added to synthetic sea water, the 5, 10, 15 and 20 day BOD's were 14%, 39%, 43%, 49%, respectively(7).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), isopropyl acetate, which has a vapor pressure of 60.4 mm Hg at 25 °C(2,SRC), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase isopropyl acetate 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 about 4.6 days(3,SRC). |
| Lebensmitteluntersuchungswerte | Isopropyl acetate has been identified as a component of Concord grape juice essence(1). It was detected in a headspace analysis of intact nectarines, but it was not found in samples of the blended fruit(2). Isopropyl acetate was identified as a volatile flavor component of Kogyoke apples(3).ISOPROPYL ACETATE IS REPORTED TO BE USED IN NON-ALCOHOLIC BEVERAGES @ 16 PPM, IN ICE CREAM, ICES, ... @ 17 PPM, IN CANDY @ 58 PPM, & IN BAKED GOODS @ 75 PPM. |
| 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 | Isopropyl acetate has been detected in the volatiles from cold-stored milk(1). |
| Toxizitätsübersicht | Safe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org |
| Signs and Symptoms | Cough. Sore throat. Headache. Drowsiness.Redness. Dry skin.Redness. Pain.See Inhalation.irritation eyes, skin, nosedermatitisIn Animals: narcosis |
| ICSC Environmental Data | The substance is harmful to aquatic organisms. |
| Soil Adsorption/Mobility | The Koc of isopropyl acetate is estimated as approximately 15(SRC), using a measured water solubility of 29,000 mg/l(1) and a regression-derived equation(2,SRC). According to a classification scheme(3), this estimated Koc value suggests that isopropyl acetate is expected to have very high mobility in soil(SRC). |
| Natural Pollution Sources | Isopropyl acetate has been detected as a volatile constituent of grape juice(1), nectarines(2), and apples(3). It has also been detected in the volatiles from cold-stored milk(4). |
| Atmospheric Concentrations | URBAN/SUBURBAN: Isopropyl acetate was detected in 1 of 4 samples in the air surrounding the Kin-Buc Waste Disposal site, NJ, 1976, at an estimated concn of 6.5 ug/cu-m(1). Isopropyl acetate was qualitatively detected in the air of the Netherlands and it was described as one of the principal compounds emitted to the air(2). SOURCE DOMINATED: Isopropyl acetate was found in air samples obtained in the industrialized Kanawha Valley, WV, 1977, concn unknown(3). |
| Luftstandards | This action promulgates standards of performance for equipment leaks of Volatile Organic Compounds (VOC) in the Synthetic Organic Chemical Manufacturing Industry (SOCMI). The intended effect of these standards is to require all newly constructed, modified, and reconstructed SOCMI process units to use the best demonstrated system of continuous emission reduction for equipment leaks of VOC, considering costs, non air quality health and environmental impact and energy requirements. Isopropyl acetate is produced, as an intermediate or final product, by process units covered under this subpart. |
| Wassergefährdungsklasse (WGK) | 1 |
| Sofort lebensgefährliche Konzentration | 1,800 ppm |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1220 |
| Zollcode | 29153900 |
| RTECS-Nr. | AI4930000 |
| R-Sätze (R) | 11-36/37/38-67-66-36 |
| Toxizität | LD50 orally in rats: 6.75 g/kg (Smyth) |
| Gefahrensymbole | F,Xi |
| Sicherheitshinweise (S) | 16-26-36-33-29 |
| Gefahrenklasse | 3Eye Irrit. 2Flam. Liq. 2STOT SE 3 |
| Verpackungsgruppe | II |
| Lagerklasse | 3 - Flammable liquids |
| Gefahrstoffdaten | 108-21-4(Hazardous Substances Data) |
| Selbstentzündungstemperatur | 894 °F |
Anwendungen & Verwendung
Occurrence
Reported found in pineapple, pear, cocoa, apple, banana, black currants, grapes, melons, strawberry, cheddar cheese, beer, white wine, red wine, cocoa, honey, soybean, yellow passion fruit, beans, plum brandy and nectarines
Verwenden
Isopropyl acetate is used as a solvent for nitrocellulose, plastics, oils, and fats, and as a flavoring agent. Isopropyl Acetate is a widely used chemical solvent in organic and industrial syntheses. Also used in the dissolution of gallstones. Environmental contaminants; Food contaminants.
Herstellung & Synthese
synthetische
Isopropyl acetate is prepared from propylene and anhydrous acetic acid in the presence of a catalyst . It may also be produced by direct acetylation of isopropyl alcohol in the presence of various catalysts; concentrated H2SO4, diethyl sulfate, chlorosulfonic acid and boron trifluoride.