Isoamyl octanoate
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Isoamyl octanoate
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CAS No:
2035-99-6
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Formula:
C13H26O2
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Chemical Name:
Isoamyl octanoate
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Synonyms:
Octanoic acid,3-methylbutyl ester;Octanoic acid,isopentyl ester;Isopentyl alcohol,octanoate;Isoamyl caprylate;Isoamyl octanoate;Isopentyl octanoate;3-Methylbutyl octanoate
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CAS No:
Description
Isoamyl octanoate has a fruity odor Colorless liquid
Colourless liquid with a fruity odour
3-methylbutyl octanoate is a fatty acid ester obtained by the formal condensation of isoamylol with caprylic acid. It has a role as a metabolite. It derives from an isoamylol and an octanoic acid.
Characteristics
26.3
4.8
0.861 g/mL at 25 °C(lit.)
-34.8°C (estimate)
267-268 °C
>230 °F
n20/D 1.426(lit.)
1.309 mg/L @ 25 °C (est)|Slightly soluble in propylene glycol, insoluble in glycerol and water|1ml in 7ml 80% ethanol (in ethanol)
0.0236mmHg at 25°C
Safety Information
NONH for all modes of transport
2
36/37/38
26-36
RH0770000
Xi
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 210 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Isoamyl octanoate Use and Manufacturing
It is obtained by direct esterification of caprylic acid and isoamyl alcohol in benzene solution with p-toluenesulfonic acid as catalyst.
GB 2760-1996 stipulates the permitted food spices. It is used to prepare various fruit flavors and liquor flavors such as rum and brandy.
Octanoic acid, 3-methylbutyl ester: ACTIVE
Food additives -> Flavoring Agents|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Flavoring Agents
Computed Properties
Molecular Weight:214.34
XLogP3:4.8
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:10
Exact Mass:214.193280068
Monoisotopic Mass:214.193280068
Topological Polar Surface Area:26.3
Heavy Atom Count:15
Complexity:153
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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