Grundinformationen
- CAS
123-68-2- Standard-SMILES
C=CCOC(=O)CCCCC- InChIKey
RCSBILYQLVXLJG-UHFFFAOYSA-N- Summenformel
- C9H16O2
- Durchschnittliche Molmasse
- 156,22 g/mol
- Monoisotopische Masse
- 156,11502975
Überblick
2-Propenyl hexanoate is a fatty acid ester.
Namen und Bezeichner
- Bevorzugter Name
- Allyl caproate
- IUPAC
- prop-2-enyl hexanoate
- Lokaler Name
- Hexansäure-2-propenylester
- Englischer Name
- Allyl hexanoate
- Summenformel
- C9H16O2
- Molmasse
- 156.22
Namen und Synonyme
Allyl hexanoate123-68-2Allyl caproateHexanoic acid, allyl esterprop-2-enyl hexanoateFEMA No. 20323VH84A363DNSC-20962DTXSID1047653RefChem:110871DTXCID9027653204-642-4
Weitere Namen anzeigen
FEMA 2032allyleALLYLCAPRONATAllylhexanoatAllylhexylateAlly CaproateAllylcapronate
Hexanoic acid, 2-propenyl ester2-PROPENYL HEXANOATE2-Propenyl n-hexanoateHexanoic acid, 2-propen-1-yl esterAllyl n-caproateprop-2-en-1-yl hexanoateAllylester kyseliny kapronoveAllOCOPen
Datenbank-Bezeichner
- CAS
123-68-2- PubChem CID
- 31266
- DTXSID
DTXSID1047653- ChEMBL
CHEMBL2229585- ChEBI
CHEBI:171771- UNII
- 3VH84A363D
- EC Number
- 204-642-4
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 119
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
CosmeticsEmollient
FragrancesFragrance Ingredient (Allyl hexanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.884-0.890
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water and in propylene glycol, soluble in ethanol, fixed and organic oils, and soluble in organic solvents
1ml in 6ml 70% ethanol (in ethanol)
Boiling Point
185.00 °C. @ 760.00 mm Hg
185 °C
Refractive Index1.422-1.426
Physical Description
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H301 (94.9%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1663 reports by companies from 38 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H227: Combustible liquid [Warning Flammable liquids]
Gefahrenhinweise
Regulatory Information
Chemical: Hexanoic acid, 2-propenyl ester
Regulation (EC) No 1831/2003 (amended)
Hexanoic acid, 2-propen-1-yl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanoic acid, 2-propen-1-yl 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)
REACH registered substance: Allyl hexanoate (EC: 204-642-4)
Allyl hexanoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Aliphatic allyl esters: Human health tier II assessment
Hazard Classes and Categories
Acute Tox. 3 (94.9%)
Acute toxicity (ingestion) - category 3
Flammable liquids - Category 4
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29159080
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
U.S. Production2023: 8,500,000 - <10,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 89 consumer products that contain Allyl Caproate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Cosmetics -> Emollient
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Hexanoic acid, 2-propen-1-yl ester: ACTIVE
Anwendungen
OccurrenceAllyl hexanoate has also been reported to occur naturally in baked potato, mushroom and pineapples.
VerwendenAllyl Hexanoate is a liquid flavoring agent with a strong pineapple odor and pale yellow color. it is practically insoluble in propylene glycol and miscible with alcohol, most fixed oils, and mineral oil. it is obtained by chemical synthesis. it can be used alone or in com- bination with other flavoring substances or adjuvants. it is also termed allyl caproate.
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