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Isopropyl hexanoate

Isopropyl hexanoate structure

Isopropyl hexanoate 

structure
  • CAS No:

    2311-46-8

  • Formula:

    C9H18O2

  • Chemical Name:

    Isopropyl hexanoate

  • Synonyms:

    Hexanoic acid,1-methylethyl ester;Hexanoic acid,isopropyl ester;Isopropyl hexanoate;Isopropyl caproate;Isopropyl n-hexanoate;Isopropyl capronate;1-Methylethyl hexanoate

  • Categories:

    Cosmetic Ingredient  >  Perfuming

Description

Isopropyl hexanoate has a sweet, delicate, fruity odor of pineapple; fresh, sweet, berry-like taste


colourless liquid


Isopropyl hexanoate is a fatty acid ester.

Isopropyl hexanoate Basic Attributes

158.24

158.24

219-000-9

84AO2UI60U

DTXSID90177674

2915900090

Characteristics

26.30000

2.51830

colourless liquid

0.86

168 °C @ Press: 760 Torr

54 °C

1.416

almost insoluble in water; soluble in alcohol

1.09mmHg at 25°C

Safety Information

3

3272

3

R11:Highly Flammable. R36/37/38:Irritating to eyes, respiratory system and skin . R65:Harmful: May cause lung damage if swallowed.

S16-S62

MM1997800

F,Xn

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501

H226

|Warning|H226 (100%): 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 1448 companies from 2 notifications to the ECHA C&L Inventory.

Isopropyl hexanoate Use and Manufacturing

Methods of Manufacturing

It is obtained by esterification of azeotropic distillation with hexanoic acid and isopropanol in benzene solution in the presence of trace H2SO4.

Uses

Spices for food.

Food additives -> Flavoring Agents|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]

Flavoring Agents

Computed Properties

Molecular Weight:158.24
XLogP3:2.8
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:6
Exact Mass:158.130679813
Monoisotopic Mass:158.130679813
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Complexity:108
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

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