Grundinformationen
- Standard-SMILES
CCCC(=O)OC(C)c1ccccc1- InChIKey
GGKADXREVJTZMF-UHFFFAOYSA-N- Summenformel
- C12H16O2
- Durchschnittliche Molmasse
- 192,25 g/mol
- Monoisotopische Masse
- 192,11502975
Überblick
1-Phenylethyl butyrate is a carboxylic ester. It is functionally related to a benzyl alcohol.
Namen und Bezeichner
- Bevorzugter Name
- alpha-Methylbenzyl butyrate
- IUPAC
- 1-phenylethyl butanoate
- Lokaler Name
- 1-Phenylethylbutyrat
- Englischer Name
- FEMA 2686
- Summenformel
- C12H16O2
- Molmasse
- 192.25
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
3460-44-4- PubChem CID
- 570574
- DTXSID
DTXSID00863177- ChEBI
CHEBI:179914- UNII
- NP1Z2SN9NP
- EC Number
- 222-409-5
- Nikkaji
- J155.064K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 171
Experimentelle und physikochemische Eigenschaften
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Physikochemische Eigenschaften
- Siedepunkt
- 83 · 83-84 °C3 mm Hg(lit.)
- Dichte
- 0.99 g/mL · 0.99 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.487(lit.)
- FEMA
- 2686 · 2686 | ALPHA-METHYLBENZYL BUTYRATE
- Flammpunkt
- 229 °F · 229 °F
- Geruch (Odor)
- 100 % · at 100.00 %. sweet fruity berry juicy earthy floral jasmin
- Geruchsart
- fruity
- Biologische Quelle
- synthetic
- JECFA Number
- 803 · 803
- Major Application
- flavors and fragrances
- InChI
- 1S/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
- InChIKey
- GGKADXREVJTZMF-UHFFFAOYSA-N
- SMILES
- CCCC(=O)OC(C)c1ccccc1
- LogP
- 3.34 · 3.34
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Butanoic acid, 1-phenylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butanoic acid, 1-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Pharmakologische Informationen
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Anwendungen
Beschreibungα-Methylbenzyl butyrate has a fruital-floral, jasmine-like odor and apricot/apple-like flavor notes. May be prepared from methylphenylcarbinol and n-butyric acid by esterification.A sibirica oil is obtained by steam distillation of the needles and twigs of Siberian fir. The oil is an almost colorless to very slightly yellow liquid with a fragrant, pine-like odor and pungent taste.
Darstellung
synthetischeFrom methylphenylcarbinol and n-butyric acid by esterification.
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