Grundinformationen
- CAS
7775-39-5- Standard-SMILES
CC(C)C(=O)OC(C)c1ccccc1- InChIKey
JZCCYSDOUYQZMW-UHFFFAOYSA-N- Summenformel
- C12H16O2
- Durchschnittliche Molmasse
- 192,25 g/mol
- Monoisotopische Masse
- 192,11502975
Überblick
1-Phenylethyl isobutyrate is a carboxylic ester. It is functionally related to a benzyl alcohol.
Namen und Bezeichner
- Bevorzugter Name
- 1-Phenylethyl 2-methylpropanoate
- IUPAC
- 1-phenylethyl 2-methylpropanoate
- Lokaler Name
- 1-Phenylethylisobutyrat
- Englischer Name
- FEMA 2687
- Summenformel
- C12H16O2
- Molmasse
- 192.25
Namen und Synonyme
7775-39-51-phenylethyl 2-methylpropanoatePropanoic acid, 2-methyl-, 1-phenylethyl esteralpha-Methylbenzyl isobutyrateK9REG8PIWPFEMA No. 2687Methylphenylcarbinyl isobutyratealpha-Methylbenzyl 2-methylpropanoateIsobutyric acid, alpha-methylbenzyl esterDTXSID50864119RefChem:555863DTXCID80812668
Weitere Namen anzeigen
Styrallyliso-butyrate1-phenylethylisobutyrateα-Methylbenzyl isobutyrateALPHA-METHYLBENZYLISOBUTYRATEIsobutyric acid 1-phenylethyl esterIsobutyric acid α-methylbenzyl ester2-methyl-propanoicaci1-phenylethylester2-Methylpropanoic acid 1-phenylethyl ester
1-Phenylethyl isobutyrateStyralyl isobutyrateUNII-K9REG8PIWP1-Phenyl-1-ethyl isobutyrateFEMA 2687EINECS 231-894-21-Phenyl-1-ethyl 2-methylpropanoateisobutyric acid 1-phenyl-ethyl ester
Datenbank-Bezeichner
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,1
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 181
Experimentelle und physikochemische Eigenschaften
FragrancesFragrance Ingredient (alpha-Methylbenzyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.977-0.983
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point219 °C; 80 °C (3 mm Hg)
Refractive Index1.480-1.486
Physical Descriptioncolourless oily liquid with a sweet, floral-green odour
Physikochemische Eigenschaften
- Siedepunkt
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 100% (91 of 91) of all reports.
Not Classified
Aggregated GHS information provided per 91 reports by companies from 1 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 1-phenylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Propanoic acid, 2-methyl-, 1-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Sicherheitsdaten
- wgk
- WGK 3
- tsca
- TSCA listed
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 2-methyl-, 1-phenylethyl ester: ACTIVE
Anwendungen
Beschreibungα-Methylbenzyl isobutyrate has a jasmine-like, floral odor. May be prepared by esterification (under azeotropic conditions) of methylphenylcarbinol with isobutyric acid.
OccurrenceReported found in apple, beer, cocoa, grape, grape brandy, passion fruit, rum, sake, strawberry, whiskey and wine.
Darstellung
synthetischeBy esterification (under azeotropic conditions) of methylphenylcarbinol with isobutryic acid.
Anbieter22 Anbieter
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
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