Propyl hexanoate
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Propyl hexanoate
structure -
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CAS No:
626-77-7
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Formula:
C9H18O2
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Chemical Name:
Propyl hexanoate
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Synonyms:
Hexanoic acid,propyl ester;Propyl caproate;Propyl hexanoate;1-Propyl n-caproate;NSC 53784
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CAS No:
Description
Colorless liquid n-Propyl hexanoate has an ether-like odor with a pineapple–blackberry undertone. It has a sweet, fruity flavor of blackberry and plum.
Liquid|colourless to pale yellow liquid with an ethereal, pineapple-blackberry odour
Propyl hexanoate is a hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with propan-1-ol. It has a role as a metabolite. It derives from a propan-1-ol.
Characteristics
26.3
2.9
Liquid
0.8847 g/cm3 @ Temp: 0 °C
-68.7 °C
187 °C
125 °F
n20/D 1.412(lit.)
soluble in alcohol; insoluble in water
2-8°C
Safety Information
Ⅲ
3.2
UN 3272 3/PG 3
3
10
16
Stable at normal temperatures and pressures.
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501
H226
|Warning|H226 (93.88%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 136 companies from 5 notifications to the ECHA C&L Inventory.
Propyl hexanoate Use and Manufacturing
It is formed by esterification of caproic acid and propanol in benzene medium in the presence of p-toluenesulfonic acid.
GB 2760-1996 stipulates the allowable food flavors. It is mainly used to formulate fruit flavors such as pineapple and roganberry.
Hexanoic acid, propyl 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:158.24
XLogP3:2.9
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:7
Exact Mass:158.130679813
Monoisotopic Mass:158.130679813
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Complexity:99.7
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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