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Basic Information
| CAS No.: | 2198-61-0 |
|---|---|
| Name: | Isopentyl hexanoate |
| Molecular Structure: | |
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|
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| Formula: | C11H22O2 |
| Molecular Weight: | 186.294 |
| Synonyms: | Hexanoicacid, isopentyl ester (7CI,8CI);Isopentyl alcohol, hexanoate (8CI);3-Methylbutyl hexanoate;Isoamyl caproate;Isoamyl hexanoate;Isopentyl hexanoate; |
| EINECS: | 218-600-8 |
| Density: | 0.87 g/cm3 |
| Melting Point: | 250 - 251oC |
| Boiling Point: | 225.5 °C at 760 mmHg |
| Flash Point: | 82.9 °C |
| Solubility: | Insoluble in water |
| Appearance: | COA |
| Safety: | 24/25 |
| PSA: | 26.30000 |
| LogP: | 3.15600 |
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Synthetic route
Conditions
| Conditions | Yield |
|---|---|
| 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; |
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Isopentyl hexanoate
Chemistry
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
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
Uses
Isopentyl hexanoate (2198-61-0) is mainly used for the preparation of apple, banana, pineapple and rum flavor.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 825, 1979. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 825, 1979. |
Consensus Reports
Reported in EPA TSCA Inventory.
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
Safety information of Isopentyl hexanoate (2198-61-0):
WGK Germany 2
RTECS MO8389300
HS Code 29159080
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.