ChemicalBook--->CAS DataBase List--->4230-97-1

4230-97-1

4230-97-1 Structure

4230-97-1 Structure
IdentificationBack Directory
[Name]

ALLYL CAPRYLATE
[CAS]

4230-97-1
[Synonyms]

FEMA 2037
Allocohep
NSC 32645
Aids005097
Aids-005097
ALDEHYDE C-19
ALLYL CAPRYLATE
ALLYL OCTANOATE
ALLYL-N-CAPRYLATE
Allyl n-octanoate
Allyl caprylatete
2-PROPENYL OCTANOATE
ALLYL OCTANOATE 99+%
octanoicacid,allylester
Caprylic acid allyl ester
Octanoic acid, allyl ester
Octanoicacid,2-propenylester
Allyl Octanoate (Allyl Caprylate)
Octanoic acid,2-propen-1-yl ester
[EINECS(EC#)]

224-184-9
[Molecular Formula]

C11H20O2
[MDL Number]

MFCD00038343
[MOL File]

4230-97-1.mol
[Molecular Weight]

184.28
Chemical PropertiesBack Directory
[Melting point ]

-58.7°C (estimate)
[Boiling point ]

87-88 °C6 mm Hg(lit.)
[density ]

0.881 g/mL at 25 °C(lit.)
[FEMA ]

2037 | ALLYL OCTANOATE
[refractive index ]

n20/D 1.432(lit.)
[Fp ]

203 °F
[solubility ]

Insoluble in water, soluble in alcohol and oils.
[Odor]

at 100.00 %. waxy fruity green tropical pineapple watercress metallic fatty soapy
[biological source]

synthetic
[Odor Type]

waxy
[JECFA Number]

5
[Major Application]

flavors and fragrances
[Cosmetics Ingredients Functions]

PERFUMING
[InChI]

1S/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3
[InChIKey]

PZGMUSDNQDCNAG-UHFFFAOYSA-N
[SMILES]

CCCCCCCC(=O)OCC=C
[LogP]

4.18
[Uses]

Allyl Caprylate is a synthetic flavoring agent that is a colorless to light yellow liquid and has a fruity odor. It is alkali and mineral acid unstable and should be stored in glass, tin, or resin-lined containers. It is used to give flavors a fruity note and has application in dessert gels, puddings, beverages, and candy at 3–25 ppm.
[EPA Substance Registry System]

Octanoic acid, 2-propenyl ester (4230-97-1)
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

36/37/38
[Safety Statements ]

26-36
[WGK Germany ]

3
[RTECS ]

RH0365000
[TSCA ]

TSCA listed
[Storage Class]

10 - Combustible liquids
[Hazard Classifications]

Acute Tox. 4 Oral
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3
[Safety Profile]

Moderately toxic by ingestion. A skin irritant. See also ALLYL COMPOUNDS and ESTERS. When heated to decomposition it emits acrid smoke and irritating fumes.
[Toxicity]

rat,LD50,oral,570mg/kg (570mg/kg),Food and Cosmetics Toxicology. Vol. 16, Pg. 643, 1978.
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Allyl alcohol-->Octanoic acid-->Octanoic acid, 2-chloro-1-(chloromethyl)ethyl ester-->2-Allyloxypyridine-->Caprylic acid methyl ester-->Ethyl caprylate-->ALLYL IODIDE-->2-Butanone
Hazard InformationBack Directory
[Chemical Properties]

Allyl octanoate has a fruity odor and oily-winy undernote. It has a pineapple, banana, fatty, fruity taste
[Definition]

ChEBI: 2-Propenyl octanoate is a fatty acid ester.
[Preparation]

By esterification of caprylic acid with allyl alcohol in benzene in the presence of naphthalene-β-sulfonic acid.
[Taste threshold values]

Taste characteristics at 10 ppm: fatty, fruity, pineapple tropical-like
Spectrum DetailBack Directory
[Spectrum Detail]

ALLYL CAPRYLATE(4230-97-1)MS
ALLYL CAPRYLATE(4230-97-1)1HNMR
ALLYL CAPRYLATE(4230-97-1)13CNMR
ALLYL CAPRYLATE(4230-97-1)IR1
ALLYL CAPRYLATE(4230-97-1)Raman
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