Isoamyl hexanoate
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Isoamyl hexanoate
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CAS No:
2198-61-0
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Formula:
C11H22O2
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Chemical Name:
Isoamyl hexanoate
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Synonyms:
Hexanoic acid,3-methylbutyl ester;Hexanoic acid,isopentyl ester;Isopentyl alcohol,hexanoate;Isoamyl caproate;Isoamyl hexanoate;3-Methylbutyl hexanoate;Isopentyl hexanoate;Isopentyl caproate
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CAS No:
Description
Isoamyl hexanoate has an apple, pineapple, fruity, green, sweet odor. Colorless liquid
Colourless liquid with a fruity odour
3-methylbutyl hexanoate is a fatty acid ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with the alcoholic hydroxy group of 3-methylbutan-1-ol (isoamylol). It has a role as a metabolite and a fragrance. It derives from an isoamylol.
Characteristics
26.30000
4.24
Colourless liquid with a fruity odour
0.9±0.1 g/cm3
250 - 251ºC
225.5 °C
185 °F
1.425
Soluble in ethanol and fixed oils, insoluble in glycerol, propylene glycol and water
Store below +30°C.
0.0861mmHg at 25°C
LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
Isoamyl hexanoate Use and Manufacturing
It is made by esterification of isoamyl alcohol and caproate.
GB 2760-96 stipulates the allowable food flavors. It is mainly used to prepare flavors such as apple, banana, pineapple and rum.
Hexanoic acid, 3-methylbutyl ester: ACTIVE
Food additives -> Flavoring Agents|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Flavoring Agents
Computed Properties
Molecular Weight:186.29
XLogP3:3.7
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:8
Exact Mass:186.161979940
Monoisotopic Mass:186.161979940
Topological Polar Surface Area:26.3
Heavy Atom Count:13
Complexity:130
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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