Butyl hexanoate
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Butyl hexanoate
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CAS No:
626-82-4
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Formula:
C10H20O2
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Chemical Name:
Butyl hexanoate
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Synonyms:
Hexanoic acid,butyl ester;Butyl caproate;Butyl hexanoate;n-Butyl hexanoate;NSC 4022
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CAS No:
Description
Butyl hexanoate has a characteristic pineapple-like odor.
Liquid|colourless liquid with a pineapple odour
Butyl hexanoate is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with butan-1-ol. It is a volatile compound found in apples and peaches. It has a role as a flavouring agent, a human metabolite, a plant metabolite and an insect attractant. It is a hexanoate ester and a volatile organic compound. It derives from a butan-1-ol.
Characteristics
26.30000
2.91000
Liquid
0.8821 g/cm3 @ Temp: 0 °C
-64.3 °C
208 °C
178 ºF
1.416
Keep tightly closed. Keep away from heat and open flame. Store in a cool dry place.
Oral-rat LD50: > 5000 mg/kg
Thermal decomposition emits toxic and spicy irritating smoke
Safety Information
NONH for all modes of transport
2
24/25
MO6950000
Warehouse ventilated, low temperature and dry
Butyl hexanoate Use and Manufacturing
The synthetic product is obtained by the esterification of hexanoic acid and n-butanol in benzene solution in the presence of p-toluenesulfonic acid. Natural products can be obtained as a by-product from acetone-butanol fermentation production.
Spices for food. Mainly used to prepare pineapple, wine and other flavors.
Hexanoic acid, butyl ester: ACTIVE
Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Flavoring Agents
Computed Properties
Molecular Weight:172.26
XLogP3:3.3
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:8
Exact Mass:172.146329876
Monoisotopic Mass:172.146329876
Topological Polar Surface Area:26.3
Heavy Atom Count:12
Complexity:110
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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