Grundinformationen
- CAS
626-77-7- Standard-SMILES
CCCCCC(=O)OCCC- InChIKey
HTUIWRWYYVBCFT-UHFFFAOYSA-N- Summenformel
- C9H18O2
- Durchschnittliche Molmasse
- 158,24 g/mol
- Monoisotopische Masse
- 158,13067981
Überblick
Propyl hexanoate is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with propan-1-ol. It has a role as a metabolite. It is functionally related to a propan-1-ol.
Namen und Bezeichner
- Bevorzugter Name
- Propyl hexanoate
- IUPAC
- propyl hexanoate
- Lokaler Name
- Propylhexanoat
- Englischer Name
- Caproic acid propyl ester
- Summenformel
- C9H18O2
- Molmasse
- 158.24
Namen und Synonyme
PROPYL HEXANOATEPropyl caproateHexanoic acid, propyl esterFEMA No. 2949Propyl hexanoate (natural)UNII-30A840S94UEINECS 210-963-0NSC 53784NSC-5378430A840S94U1-PROPYL N-CAPROATEAI3-06014
Weitere Namen anzeigen
Natural Propyl CaproateN-PROPYL CAPROATEN-PROPYL HEXANOATEPropylHexanoate>N-PROPYL N-CAPROATE
DTXSID3060823CHEBI:87365FEMA 2949Propyl caproic acidPropyl hexanoic acidCaproate propyl esterHexanoate propyl esterPropionyl hexanoic acid
Datenbank-Bezeichner
- CAS
626-77-7- PubChem CID
- 12293
- DTXSID
DTXSID3060823- ChEBI
CHEBI:87365- UNII
- 30A840S94U
- EC Number
- 210-963-0
- Nikkaji
- J44.126K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 99,7
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Propyl hexanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.865-0.871
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol; insoluble in water
(in ethanol)
Boiling Point
184.00 to 187.00 °C. @ 760.00 mm Hg
187 °C
Melting Point-69 °C
Refractive Index1.409-1.413
Physical Description
Liquid
colourless to pale yellow liquid with an ethereal, pineapple-blackberry odour
Physikochemische Eigenschaften
- Schmelzpunkt
- -69 °C · -69 °C (lit.)
- Siedepunkt
- 187 °C · 187 °C (lit.)
- Dichte
- 0.867 g/mL · 0.867 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.412(lit.)
- FEMA
- 2949 · 2949 | PROPYL HEXANOATE
- Flammpunkt
- 125 °F · 125 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Almost insoluble in water, soluble in alcohol and oils.
- Aggregatzustand
- clear liquid
- Farbe
- Colorless to Almost colorless
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. sweet fruity juicy pineapple green tropical
- Geruchsart
- fruity
- Biologische Quelle
- synthetic
- JECFA Number
- 161 · 161
- Major Application
- flavors and fragrances
- InChI
- 1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
- InChIKey
- HTUIWRWYYVBCFT-UHFFFAOYSA-N
- SMILES
- CCCCCC(=O)OCCC
- LogP
- 3.37 · 3.37
- CAS Datenbank
- 626 · 626-77-7(CAS DataBase Reference)
- NIST chemische Informationen
- Propyl caproate(626-77-7)
- EPA chemische Informationen
- Propyl hexanoate (626-77-7)
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 55.8% (77 of 138) of all reports.
Warning
H226 (42%): 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)
Aggregated GHS information provided per 138 reports by companies from 5 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Hexanoic acid, propyl ester
Hexanoic acid, propyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Hexanoic acid, propyl ester: Human health tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (42%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29159000
- risk_code
- 10
- safety_code
- 16
- hazard_class
- 3.2
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Flam. Liq. 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
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 InformationHexanoic acid, propyl ester: ACTIVE
Anwendungen
Verwendenn-Propyl hexanoate is a solvent for polar compounds and a fragrance used to replicate fruit scents and as. It is mostly used in imitation Pineapple, Blackberry, Plum, Cherry, etc., in concentrations equivalent to about 2 to 10 ppm in the finished consumer product.
Darstellung
synthetischeBy esterification of hexanoic acid with propyl alcohol in benzene solution in the presence of p-toluenesulfonic acid.
Vor- und nachgelagerte Produkte
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Ergänzende Hinweise
DefinitionChEBI: A hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with propan-1-ol.
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