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Isopentyl hexanoate

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Name

Isopentyl hexanoate

EINECS 218-600-8
CAS No. 2198-61-0 Density 0.87 g/cm3
PSA 26.30000 LogP 3.15600
Solubility Insoluble in water Melting Point 250 - 251oC
Formula C11H22O2 Boiling Point 225.5 °C at 760 mmHg
Molecular Weight 186.294 Flash Point 82.9 °C
Transport Information N/A Appearance COA
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 2198-61-0 (Isopentyl hexanoate) Hazard Symbols N/A
Synonyms

Hexanoicacid, isopentyl ester (7CI,8CI);Isopentyl alcohol, hexanoate (8CI);3-Methylbutyl hexanoate;Isoamyl caproate;Isoamyl hexanoate;Isopentyl hexanoate;

Article Data 5

Isopentyl hexanoate Synthetic route

123-51-3

i-Amyl alcohol

142-62-1

hexanoic acid

2198-61-0

3-methylbutyl hexanoate

Conditions
ConditionsYield
With sulfuric acid In benzene
With rapeseed lipase acetone powder In hexane at 40℃; for 48h; Enzymatic reaction;93 %Chromat.
With 2,2,4-trimethylpentane; Candida rugosa lipase (Type VII); water at 39.84℃; for 4h; Enzymatic reaction;

Isopentyl hexanoate Chemical Properties

Product Name: Isopentyl hexanoate
The MF of Isopentyl hexanoate (2198-61-0) is C11H22O2.
                           
The MW of Isopentyl hexanoate (2198-61-0) is 186.29.
Synonyms: Hexanoic acid , 3-methylbutyl ester ; Hexanoic acid , isopentyl ester ; Hexanoicacid , 3-methylbutylester ; METHYLBUTYL CAPROATE ; hexanoicacid , isopentylester ; isopentyl caproate ; 3-METHYLBUTYL HEXANOATE ; AMYL (ISO) CAPROATE 
Product Categories: Alphabetical Listings;Certified Natural ProductsFlavors and Fragrances;Flavors and Fragrances;I-L
EINECS: 218-600-8
Flash Point: 82.9°C   
Boiling Point: 225.5°C
density: 0.86 g/mL at 25°C(lit.)
refractive index: n20/D 1.42(lit.)
FEMA: 2075

Isopentyl hexanoate Uses

  Isopentyl hexanoate (2198-61-0) is mainly used for the preparation of apple, banana, pineapple and rum flavor.

Isopentyl hexanoate Toxicity Data With Reference


OrganismTest TypeRouteReported Dose (Normalized Dose)EffectSource
rabbitLD50skin> 5gm/kg (5000mg/kg) Food and Cosmetics Toxicology. Vol. 17, Pg. 825, 1979.
ratLD50oral> 5gm/kg (5000mg/kg) Food and Cosmetics Toxicology. Vol. 17, Pg. 825, 1979.

Isopentyl hexanoate Consensus Reports

Reported in EPA TSCA Inventory.

Isopentyl hexanoate Safety Profile

A mild skin irritant. Combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes.
Safety information of Isopentyl hexanoate (2198-61-0):
WGK Germany  2
RTECS  MO8389300
HS Code  29159080

Isopentyl hexanoate Specification

Store in a cool, dry place. Keep container closed when not in use.Keep tightly closed. Keep away from heat and open flame.Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
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