Grundinformationen
- CAS
102-19-2- Standard-SMILES
CC(C)CCOC(=O)Cc1ccccc1- InChIKey
QWBQBUWZZBUFHN-UHFFFAOYSA-N- Summenformel
- C13H18O2
- Durchschnittliche Molmasse
- 206,28 g/mol
- Monoisotopische Masse
- 206,13067982
Überblick
3-Methylbutyl phenylacetate is a member of benzenes.
Namen und Bezeichner
- Bevorzugter Name
- Isoamyl phenylacetate
- IUPAC
- 3-methylbutyl 2-phenylacetate
- Lokaler Name
- Isopentylphenylacetat
- Englischer Name
- Isopentyl phenylacetate
- Summenformel
- C13H18O2
- Molmasse
- 206.28
Namen und Synonyme
Isoamyl phenylacetate102-19-2Isopentyl phenylacetateBenzeneacetic acid, 3-methylbutyl ester3-Methylbutyl phenylacetate3-methylbutyl 2-phenylacetateIsoamyl alpha-toluateFEMA No. 2081isoamyl phenyl acetateNSC 60582UNII-E5RHQ50DDCE5RHQ50DDC
Weitere Namen anzeigen
isopentylAMYL PHENYL ACETATEMETHYL BUTYL PHENYL ACETATEPHENYLACETIC ACID ISOAMYL ESTERISOAMYL-PHENYLACETATIsopentylphenylacetat
EINECS 203-012-6BRN 1951778iso-Amyl phenylacetateAI3-36555NSC-60582DTXSID2044501FEMA 2081ISOAMYL PHENYLACETATE [FHFI]
Datenbank-Bezeichner
- CAS
102-19-2- PubChem CID
- 7600
- DTXSID
DTXSID2044501- ChEBI
CHEBI:191542- UNII
- E5RHQ50DDC
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,6
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 181
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesSurface tension
FragrancesFragrance Ingredient (Isoamyl phenylacetate) -> IFRA transparency List
LogP3.870
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.975-0.981
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
1 mL in 1 mL 95% ethanol (in ethanol)
Boiling Point
268.00 °C. @ 760.00 mm Hg
268 °C
Refractive Index1.483-1.490
Physical Description
Liquid
Colourless liquid; sweet musky animal odour with fruity balsamic undertone reminiscent of fresh cocoa beans
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 97.1% (1598 of 1646) of all reports.
Not Classified
Aggregated GHS information provided per 1646 reports by companies from 4 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Benzeneacetic acid, 3-methylbutyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneacetic acid, 3-methylbutyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzeneacetic acid, 3-methylbutyl 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: 28-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/17466
Benzeneacetic acid, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzeneacetic acid, 3-methylbutyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 2915.90.2000
- RTECS-Nr.
- AJ2945000
- risk_code
- 38
- hazard_code
- Xi
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
U.S. Production2021: 162 lb
Consumer UsesFragrance
Household ProductsInformation on 4 consumer products that contain Isopentyl phenylacetateââ¬Â¨ in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzeneacetic acid, 3-methylbutyl ester: ACTIVE
Anwendungen
BeschreibungIsoamyl phenylacetate has a sweet, pleasant odor reminiscent of cocoa with a slight birch-tar undertone. May be prepared by esterification of phenylacetic acid with isoamyl alcohol in the presence of concentrated sulfuric acid; by heating benzyl nitrile and isoamyl alcohol in the presence of excess concentrated H2S04.
OccurrenceReported found in peppermint oil.
VerwendenUsed in Carnation and other perfume compositions for its sweetness, fruity, almost rosy notes, delicate floralness and good performance in talcum and other functional products. Finds extensive use in flavor compositions for imitation Butter, Chocolate, Cocoa, Honey, Licorice, Peach, etc. With traces of Castoreum, il introduces interesting effects in Cocoa, and Anethole gives naturalness to Licorice flavoring. Due to its high boiling point, it performs excellently in baked goods.
Zugehörige Reaktionen
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Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
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