Propyl Benzoate
Grundinformationen
- CAS
2315-68-6- Standard-SMILES
CCCOC(=O)c1ccccc1- InChIKey
UDEWPOVQBGFNGE-UHFFFAOYSA-N- Summenformel
- C10H12O2
- Durchschnittliche Molmasse
- 164,2 g/mol
- Monoisotopische Masse
- 164,08372962
Überblick
Propyl benzoate is a benzoate ester obtained by condensation of benzoic acid and propanol. It has a balsamic odor reminescent of nuts with a sweet, fruity, nut-like taste. It has a role as a flavouring agent, an antimicrobial food preservative and a plant metabolite.
Namen und Bezeichner
- Bevorzugter Name
- Propyl Benzoate
- IUPAC
- propyl benzoate
- Englischer Name
- PROPYL BENZOATE
- Summenformel
- C10H12O2
- Molmasse
- 164.2
Namen und Synonyme
PROPYL BENZOATEBenzoic acid, propyl estern-Propyl benzoatePropyl benzenecarboxylateBenzoic acid n-propyl esterBenzoate de propyleUNII-VWK210B7WSVWK210B7WSFEMA No. 2931DTXSID4044878EINECS 219-020-8NSC 229333
Weitere Namen anzeigen
1-propylbenzoatePropyl Benzoate >Propyl benzoate,99%Benzoic acid propylPropyl benzoate 99%n-Propylbenzoate(BNP)Propyl benzoate USP/EP/BP
AI3-01973NSC-229333PROPYL BENZOATE [FHFI]DTXCID2024878FEMA 2931CHEBI:156072propyl benzoic acidRefChem:176479
Datenbank-Bezeichner
- CAS
2315-68-6- PubChem CID
- 16846
- DTXSID
DTXSID4044878- ChEMBL
CHEMBL1355077- ChEBI
CHEBI:156072- UNII
- VWK210B7WS
- EC Number
- 219-020-8
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 137
Experimentelle und physikochemische Eigenschaften
Cosmetics
Cosmetic ingredients (Propyl Benzoate) -> CIR (Cosmetic Ingredient Review)
Solvent; Preservative
SpringerMaterials PropertiesBoiling point
LogP
3.01
3.23
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.020-1.026
Flavoring AgentsEU Flavoring substances
Solubility
0.351 mg/mL at 25 °C
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
229.00 to 231.00 °C. @ 760.00 mm Hg
229 °C
Melting Point-51 - -52 °C
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 98.9% (94 of 95) of all reports.
Not Classified
Aggregated GHS information provided per 95 reports by companies from 2 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Benzoic acid, propyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Propyl benzoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzoic acid, propyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Toxikologische Informationen
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163100
- safety_code
- 24/25
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
UsesCIR ingredient: Propyl Benzoate
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Cosmetics -> Solvent; Preservative
General Manufacturing InformationBenzoic acid, propyl ester: ACTIVE
Anwendungen
BeschreibungPropyl benzoate is an organic chemical compound used as a food additive. It is an ester.
OccurrenceReported found in sweet cherry, clove stem and butter.
VerwendenPropyl benzoate has a nutty odor and sweet fruity or nut-like taste, and as such, it is used as a synthetic flavoring agent in foods. It also has antimicrobial properties and is used as a preservative in cosmetics. It occurs naturally in the sweet cherry and in clove stems, as well as in butter.
Darstellung
synthetischeBy exchange between methyl benzoate and propyl alcohol in the presence of potassium propylate; by heating benzamide sulfate with propyl alcohol at 90 to 95°C.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Zugehörige Reaktionen
1
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