Ethyl hexanoate
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Ethyl hexanoate
structure -
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CAS No:
123-66-0
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Formula:
C8H16O2
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Chemical Name:
Ethyl hexanoate
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Synonyms:
Hexanoic acid,ethyl ester;Ethyl caproate;Ethyl hexanoate;Caproic acid ethyl ester;Ethyl capronate;NSC 8882;8068-81-3
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CAS No:
Description
Liquid
Liquid|Colourless liquid with a wine-like odour
Ethyl hexanoate is a fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and a hexanoate ester.
Ethyl hexanoate Basic Attributes
144.21
144.21
204-640-3
FLO6YR1SHT
8882
1177
DTXSID3021980
2915900090
Characteristics
26.3
2.83
Clear colorless Liquid
0.8733 g/cm3 @ Temp: 19 °C
-67 °C
167 °C
121 °F
1.413
H2O: INsoluble
Flammables area
1.66mmHg at 25°C
5 (vs air)
Reference value Oral-Rat LD50: 5000 mg/m3
Combustible in case of open flame, high temperature and strong oxidant; burning and stimulating liquid
0.9%(V)
Safety Information
III
3
UN 3272 3/PG 3
1
10-36/37/38-R36/37/38-R10
16-26-36-S36-S26-S16
MO7735000
Xi
Complete packaging, light loading and unloading; warehouse ventilated, away from open flame, high temperature, and stored separately from oxidant
P261-P305 + P351 + P338
H226-H315-H319-H335
Flammable - 2nd degree
|Warning|H226 (99.94%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 1734 companies from 7 notifications to the ECHA C&L Inventory.|H226: Flammable liquid and vapor [Warning Flammable liquids]
Ethyl hexanoate Use and Manufacturing
From n-hexanoic acid and absolute ethanol in the presence of concentrated sulfuric acid or hydrochloric acid heated esterification and distillation.
Mainly used in organic synthesis, in the preparation of food flavors, used in tobacco and alcohol flavoring, etc.; GB2760-96 stipulates that it is allowed to use edible flavors. Mainly used to prepare flavors such as apple, banana, pineapple and rum. It is suitable for blending the top notes of fruity and floral fragrances. It can be used together with aliphatic aldehydes in moss fragrance. The amount used in the rose type can obtain a good aroma modification effect. It is commonly used in edible flavors such as apple, pear, banana, pineapple, brandy, and liquor. Ethyl lactate is a edible flavor permitted by my country's regulations. It is commonly used in the preparation of fruity flavors such as banana, apple, and pineapple, and wine flavors such as brandy and liquor. The dosage is according to normal production needs, generally 32mg/kg in chewing gum, 18mg/kg in cold drinks, 12mg/kg in candies and baked goods, and 7mg/kg in soft drinks.
Air care products
25,000 - 100,000 lb
Hexanoic acid, ethyl ester: ACTIVE
EPA Safer Chemical Functional Use Classes -> Fragrances|Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern|Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]|Fire Hazards -> Flammable - 2nd degree
Flavoring Agents
Computed Properties
Molecular Weight:144.21
XLogP3:2.4
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:6
Exact Mass:144.115029749
Monoisotopic Mass:144.115029749
Topological Polar Surface Area:26.3
Heavy Atom Count:10
Complexity:89.3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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