Allyl octanoate
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Allyl octanoate
structure -
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CAS No:
4230-97-1
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Formula:
C11H20O2
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Chemical Name:
Allyl octanoate
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Synonyms:
Octanoic acid,2-propen-1-yl ester;Octanoic acid,2-propenyl ester;Octanoic acid,allyl ester;Allyl caprylate;Allyl octanoate;NSC 32645;2-Propenyl octanoate
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CAS No:
Description
Allyl octanoate has a fruity odor and oily-winy undernote. It has a pineapple, banana, fatty, fruity taste
Colourless to pale yellow oily liquid with a fruity odour and winey undertone
2-Propenyl octanoate is a fatty acid ester.
Characteristics
26.3
3.07610
Colourless to pale yellow oily liquid with a fruity odour and winey undertone
0.881 g/mL at 25 °C(lit.)
-58.7°C (estimate)
87-88 °C6 mm Hg(lit.)
203 °F
n20/D 1.432(lit.)
Insoluble in glycerol & water, slightly soluble in propylene glycol, and soluble in ethanol and fixed oils
Oral-rat LD50: 570 mg/kg
Flammable; burning produces irritating fumes
Safety Information
NONH for all modes of transport
3
36/37/38
26-36
RH0365000
Xi
Treasury is ventilated, low temperature and dry; stored separately from food materials
P261-P305 + P351 + P338
H302-H315-H319-H335
|Danger|H302 (99.67%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 305 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H301: Toxic if swallowed [Danger Acute toxicity, oral]|P264, P270, P280, P301+P310, P302+P352, P312, P321, P322, P330, P361, P363, P405, and P501
Allyl octanoate Use and Manufacturing
It is formed by esterification of octanoic acid and allyl alcohol in benzene in the presence of naphthalene-β-sulfonic acid.
GB 2760-1998 stipulates the permitted food spices. Mainly used to prepare pineapple, banana, fat and fruit flavors.
Octanoic acid, 2-propen-1-yl ester: ACTIVE
Food additives -> Flavoring Agents|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Flavoring Agents
Computed Properties
Molecular Weight:184.27
XLogP3:3.8
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:9
Exact Mass:184.146329876
Monoisotopic Mass:184.146329876
Topological Polar Surface Area:26.3
Heavy Atom Count:13
Complexity:141
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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