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Isopentylacetat
3-METHYLBUTYL ACETATE · ISOPENTYL ACETATE · PENTYL ACETATE · 1-Butanol,3-methyl-,acetate · FEMA 2055 · 3-Methylbutyl ethanoate · Banana oil · 3-Methyl-1-butyl acetate
Identifikatoren & physikalische Daten
| CAS No. | 123-92-2 |
|---|---|
| Summenformel | C7H14O2 |
| Durchschnittliche Molmasse | 130,18 g/mol |
| Monoisotopische Masse | 130,09937969 g/mol |
| SMILES | CC(=O)OCCC(C)C |
| InChIKey | MLFHJEHSLIIPHL-UHFFFAOYSA-N |
| PubChem CID | 31276 |
| ChEMBL | CHEMBL42013 |
| ChEBI | CHEBI:31725 |
| EC No. | 204-662-3 |
| DTXSID | DTXSID9025453 |
| Lokaler Name | Isopentylacetat |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 86,9 |
| Stoffklassen | Flammable agents - 3rd degree |
| Solvents | Solvents -> Esters (<C12) |
| Kosmetika | Cosmetic ingredients (Isoamyl Acetate) -> CIR (Cosmetic Ingredient Review)Solvent |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Isoamyl acetate) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | log Kow = 2.252.132.55 |
| Geruch | Pear-like odorFruity, banana, sweet, fragrant, powerful odorAt room temperature, the low molecular- weight ester isoamyl acetate (IAA)... is a liquid with an intense, but pleasant banana-like odor.Sweet fruity smell |
| Geschmack | Bittersweet taste reminiscent of pear ... Taste characteristics at 30 ppm: sweet fruity, banana-like with a green ripe nuance.Slight apple taste |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.876 at 59 °F (USCG, 1999) - Less dense than waterwill float0.876 at 15 °C/4 °CDENSITY OF SATURATED AIR 1.03 (AIR= 1)Relative density (water = 1): 0.870.868-0.8780.876 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Viscosity | 1.030 cP at 8.97 °C0.872 cP at 19.91 °C. |
| Schmelzpunkt | -78 °C (lit.) |
| Siedepunkt | 142 °C/756 mmHg (lit.) |
| Dampfdichte | 4.5 (vs air) |
| Dampfdruck | 5 mm Hg ( 25 °C) |
| Brechungsindex | n20/D 1.4(lit.) |
| FEMA | 2055 | ISOAMYL ACETATE |
| Flammpunkt | 77 °F |
| Lagerbedingungen | Store at +5°C to +30°C. |
| Löslichkeit | ethanol: soluble1ml/3ml, clear, colorless (60%ethanol)0.20 g/100 mL. Slightly soluble |
| Aggregatzustand | liquid |
| Farbe | Clear Colorless |
| Geruch | Banana-like odor |
| pH | 7 |
| Biologische Quelle | synthetic |
| Geruchsart | fruity |
| Explosionsgrenze | 1-10%(V) |
| Spezifische Wärmekapazität | Cp(liquid): 1.91 J/(g·K), at 25℃ |
| JECFA Number | 43 |
| Merck | 14,5111 |
| BRN | 1744750 |
| Henry-Konstante | 10.25 at 37 °C (static headspace-GC, Bylaite et al., 2004) |
| Dielektrizitätskonstante | 5.6(20℃) |
| Kosmetik-Inhaltsstoffe Funktionen | SOLVENT |
| InChI | 1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3 |
| InChIKey | MLFHJEHSLIIPHL-UHFFFAOYSA-N |
| SMILES | CC(C)CCOC(C)=O |
| LogP (Verteilungskoeffizient) | 2.7 at 35℃ |
| CAS Datenbank | 123-92-2(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Butanol, 3-methyl-, acetate(123-92-2) |
| EPA chemische Informationen | Isoamyl acetate (123-92-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226: Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, 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 2937) of reports.H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| Regulatorische Informationen | Chemical: 1-Butanol, 3-methyl-, acetateRegulation (EC) No 1831/2003 (amended)1-Butanol, 3-methyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Butanol, 3-methyl-, 1-acetate 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: 04-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/136891-Butanol, 3-methyl-, acetate: HSNO Approval: HSR001171 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 - 1-Butanol, 3-methyl-, acetate: Human health tier I assessment |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | FLAMMABLE. Flashback along vapor trail may occur. Vapor may explode if ignited in an enclosed area. When heated emits acrid fumes. When exposed to flames can react vigorously with reducing materials. (USCG, 1999)Flammable. Above 25 °C explosive vapour/air mixtures may be formed. |
| Brandpotenzial | Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.Highly flammable liquid when exposed to heat or flamecan react vigorously with reducing materials. Moderately explosive in the form of vapor when exposed to heat or flame. |
| Gesundheitsgefahren | VAPOR: Irritating to eyes, nose and throat. If inhaled, will cause nausea, headache or dizziness. LIQUID: Irritating to skin and eyes. Harmful if swallowed. (USCG, 1999) |
Anwendungen & Verwendung
Beschreibung
In commercial practice amyl invariably means isoamyl, unless it is prefaced by the n- for normal. Isoamyl acetate has a powerful, fruity odor with a bittersweet taste reminiscent of pear. If impure, the odor is strong, penetrating, and almost shocking. Usually prepared by esterification of commercial isoamyl alcohol with acetic acid.
Occurrence
Reported to be found in a number of naturally occurring products, including apple, banana, cocoa bean, coffee, cognac, grape, peach, pear, pineapple and strawberry
Verwenden
Isoamyl acetate is used to impart pear flavorto mineral waters and syrups, in perfumes, inthe manufacture of artificial silk or leather, inphotographic films, in dyeing textiles, and asa solvent.
Herstellung & Synthese
synthetische
By the esterification of commercial isoamyl alcohol with acetic acid