n-Butylacetat
N-BUTYL ACETATE · ACETIC ACID BUTYL ESTER · Acetic acid butyl · Butyl ethanoate · Butyl ester, acetic acid · Butyle · Butylacetat · 1-Butyl acetate
Identifikatoren & physikalische Daten
| CAS No. | 123-86-4 |
|---|---|
| Summenformel | C6H12O2 |
| Durchschnittliche Molmasse | 116,16 g/mol |
| Monoisotopische Masse | 116,08372962 g/mol |
| SMILES | CCCCOC(C)=O |
| InChIKey | DKPFZGUDAPQIHT-UHFFFAOYSA-N |
| PubChem CID | 31272 |
| ChEMBL | CHEMBL284391 |
| ChEBI | CHEBI:31328 |
| EC No. | 204-658-1 |
| DTXSID | DTXSID3021982 |
| Lokaler Name | n-Butylacetat |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 68 |
| LogP (Verteilungskoeffizient) | log Kow = 1.781.82 |
| Geruch | Strong fruity odorSweet |
| Geschmack | Burning and then sweet taste reminiscent of pineapplePleasant, banana-like taste |
| Dichte | 0.875 at 68 °F (USCG, 1999) - Less dense than waterwill float0.8825 g/cu cm at 20 °CRelative density (water = 1): 0.880.876-0.8800.88 @25 °C0.88 g/mL at 25 °C (lit.) |
| Viscosity | 1.002 mPa.s at 0 °C0.685 mPa s at 25 °C0.500 mPa.s at 50 °C0.383 mPa.s at 75 °C0.305 mPa.s at 100 °C |
| Color/Form | Colorless liquid |
| Löslichkeit | 1 to 5 mg/mL at 68 °F (NTP, 1992)In water, 8.33X10+3 mg/L at 25 °CIn water, 6,700 ppm at 25 °CSoluble in 120 parts water at 25 °CIn water, 14,000 mg/L at 20 °C5,000 mg/L at 25 °CFor more Solubility (Complete) data for n-Butyl acetate (7 total), please visit the HSDB record page.5.3g/l0.7 g/100 mL (20 ºC) |
| Flammpunkt | 72 °F (NTP, 1992)22 °C72 °F (22 °C) (Closed cup)22 °C c.c.74 °F |
| Siedepunkt | 259.7 °F at 760 mmHg (NTP, 1992)126.0 °C126.10 °C. @ 760.00 mm Hg126 °C125-126 °C258 °F124-126 °C (lit.) |
| Decomposition | When heated to decomp it emits acrid smoke and irritating fumes. |
| Schmelzpunkt | -108.2 °F (NTP, 1992)-77 °C-78 °C-107 °F-78 °C (lit.) |
| Dampfdichte | 4 (NTP, 1992) - Heavier than airwill sink (Relative to Air)4.0 (Air = 1)Relative vapor density (air = 1): 4.04 (vs air) |
| Dampfdruck | 15 mm Hg ( 25 °C) |
| Brechungsindex | n20/D 1.394(lit.) |
| FEMA | 2174 | BUTYL ACETATE |
| Lagerbedingungen | Store at +5°C to +30°C. |
| Aggregatzustand | Liquid |
| Farbe | ≤10(APHA) |
| Wichte | 0.883 (20/20℃) |
| Geruch | Characteristicagreeable fruity (in low concentrations)non residual. |
| pH | 6.2 (5.3g/l, H2O, 20℃)(External MSDS) |
| Explosionsgrenze | 1.4-7.5%(V) |
| Geruchsschwelle | 0.016ppm |
| Geruchsart | ethereal |
| Biologische Quelle | synthetic |
| Spezifische Wärmekapazität | Cp(liquid): 1.96 J/(g·K), at 25℃ |
| JECFA Number | 127 |
| Merck | 14,1535 |
| BRN | 1741921 |
| Henry-Konstante | 5.79 at 37 °C (static headspace-GC, van Ruth et al., 2001) |
| Dielektrizitätskonstante | 5.0(20℃) |
| Stabilität | Stable. Flammable. Incompatible with strong oxidizing agents, strong acids, strong bases. |
| Kosmetik-Inhaltsstoffe Funktionen | FRAGRANCESOLVENT |
| InChI | 1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 |
| InChIKey | DKPFZGUDAPQIHT-UHFFFAOYSA-N |
| SMILES | CCCCOC(C)=O |
| LogP (Verteilungskoeffizient) | 1.82-2.3 at 25℃ |
| Oberflächenspannung | 24.85mN/m at 298.15K |
| CAS Datenbank | 123-86-4(CAS DataBase Reference) |
| NIST chemische Informationen | Acetic acid, butyl ester(123-86-4) |
| EPA chemische Informationen | n-Butyl acetate (123-86-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226: Flammable liquid and vapor [Warning Flammable liquids]H336: May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposureNarcotic effects]P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P319, 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 0.3% (12 of 4374) of reports. |
|---|---|
| Regulatorische Informationen | Chemical: Acetic acid, butyl esterRegulation (EC) No 178/2002 (amended)Acetic acid, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, butyl 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: 15-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/15948Status: Active Update: 05-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27693Status: No longer Valid Update: 11-01-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/6316Acetic acid, butyl ester: HSNO Approval: HSR001091 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 assessmentIMAP assessments - Acetic acid, butyl ester: Environment tier I 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. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids will float on water. (ERG, 2024) |
Anwendungen & Verwendung
Beschreibung
Butyl acetate is a clear, flammable ester of acetic acid that occurs in n-, sec-, and tert- forms (INCHEM, 2005). Butyl acetate isomers have a fruity, banana-like odor (Furia, 1980). Isomers of butyl acetate are found in apples (Nicholas, 1973) and other fruits (Bisesi, 1994), as a well as in a number of food products, such as cheese, coffee, beer, roasted nuts, vinegar (Maarse and Visscher, 1989). Butyl acetate is manufactured via esterification of the respective alcohol with acetic acid or acetic anhydride (Bisesi, 1994). N-butyl acetate is used as a solvent for nitrocellulose-based lacquers, inks, and adhesives. Other uses include manufacture of artificial leathers, photographic film, safety glass, and plastics (Budavari, 1996). Isomers of butyl acetate are also used as flavoring agents, in manicure products, and as larvicides (Bisesi, 1994). The tert-isomer has been used as a gasoline additive (Budavari, 1996). It may be used as a synthetic fruit flavoring in candy, ice cream, cheeses, and baked goods (Dikshith, 2013).
Occurrence
Reported present in rum ether, pears, pear brandy, cider, mango, mountain papaya (C. pubescens), soybean, roasted peanuts and honey and other natural products.
Verwenden
Butyl Acetate is a flavoring agent which is a clear, colorless liquid possessing a fruity and strong odor. it is sparingly soluble in water and miscible in alcohol, ether, and propylene glycol. it is also termed n-butyl acetate.
Herstellung & Synthese
synthetische
By esterification of n-butyl alcohol with acetic acid.