Allyl butyrate
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Allyl butyrate
structure -
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CAS No:
2051-78-7
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Formula:
C7H12O2
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Chemical Name:
Allyl butyrate
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Synonyms:
Butanoic acid,2-propen-1-yl ester;Butyric acid,allyl ester;Butanoic acid,2-propenyl ester;Allyl butyrate;2-Propenyl butanoate;NSC 18600;Allyl butanoate
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CAS No:
Description
Allyl butyrate has a peach/apricot odor and is used as a flavoring ingredient and adjuvant.
Liquid|Colourless liquid with a peach/apricot odour
Allyl butyrate is a fatty acid ester.
Characteristics
26.30000
1.51570
Liquid
0.894 g/cm3 @ Temp: 25 °C
-80 °C
142 °C
107 °F
n20/D 1.414(lit.)
Insoluble in water and soluble in ethanol and oils
4.44mmHg at 25°C
Oral-Rat LD50: 250 mg/kg
In case of fire, high temperature, oxidant is more flammable; burning produces irritating smoke
Safety Information
III
3.2
UN 1992 3/PG 3
3
10-21/22-36/37/38
16-26-36/37
ES5775000
Xn
Storehouse ventilated at low temperature and dry; stored separately from oxidant; should not be stored for a long time to prevent polymerization
P261-P280-P301 + P310-P305 + P351 + P338-P312
H226-H301 + H311-H315-H319-H335
|Danger|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P310, P302+P352, P303+P361+P353, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P370+P378, P403+P235, P405, and P501|Aggregated GHS information provided by 1562 companies from 5 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 butyrate Use and Manufacturing
It is formed by esterification of allyl alcohol and butyric acid in the presence of concentrated sulfuric acid or p-toluenesulfonic acid in benzene.
Edible spices. Mainly used to formulate peach and apricot flavors.
Butanoic 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:128.17
XLogP3:1.6
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:5
Exact Mass:128.083729621
Monoisotopic Mass:128.083729621
Topological Polar Surface Area:26.3
Heavy Atom Count:9
Complexity:97.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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