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Allyl caproate

Allyl caproate structure

CAS No:
123-68-2
Formula:
C9H16O2
Chemical Name:
Allyl caproate
Synonyms:
Hexanoic acid,2-propen-1-yl ester;Hexanoic acid,allyl ester;Hexanoic acid,2-propenyl ester;Allyl alcohol,hexanoate;Allyl caproate;Allyl hexanoate;Allyl capronate;2-Propenyl hexanoate;NSC 20962;Caproic acid allyl ester
Categories:
Cosmetic Ingredient > Perfuming

Description

Colorless to pale yellow liquid; pineapple aroma; Soluble in organic solvents; insoluble in water. CLEAR COLOURLESS LIQUID 2-Propenyl Hexanoate has been shown to occur in pineapple. It has a typical pineapple odor and is used in, for example, pineapple flavors. A colorless liquid with fruity sweet, pineapple-like taste and fruit-like aroma (pineapple)

Liquid|Colourless to light yellow stable mobile liquid with fatty-fruity pineapple odour

2-Propenyl hexanoate is a fatty acid ester.

Allyl caproate Basic Attributes

Molecular Weight：

156.22

Exact Mass：

156.22

EC Number：

204-642-4

UNII：

3VH84A363D

NSC Number：

20962

DSSTox ID：

DTXSID1047653

HScode：

29159080

Characteristics

PSA：

26.3

XLogP3：

2.7

Appearance：

Liquid

Density：

0.8869 g/cm³ @ Temp: 20 °C

Melting Point：

-57.45°C (estimate)

Boiling Point：

186-188 °C

Flash Point：

151 °F

Refractive Index：

n 20/D 1.424(lit.)

Water Solubility：

Practically insoluble in water

Storage Conditions：

Store below +30°C.

Vapor Pressure：

0.678mmHg at 25°C

Toxicity：

Peritoneal-rat LD50: 218 mg/kg; oral-guinea pig LD50: 280 mg/kg

Flammability characteristics：

Flammable; burning produces irritating fumes

Safety Information

Packing level：

III

Hazard category：

6.1(b)

Transport codes：

UN 2810 6.1/PG 3

wgk germany：

hazard class code：

22-24-51/53-R51/53-R24-R22

safety instructions：

36/37-45-61-S61-S45-S36/37

RTECS Number：

MO6125000

Marks：

T,N

Storage features：

Treasury is ventilated, low temperature and dry; stored separately from food materials

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P273-P280-P312

Hazard Statements：

H301 + H311-H411

GHS Classification：

|Danger|H301 (94.77%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 1626 companies from 35 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|H227: Combustible liquid [Warning Flammable liquids]|P210, P264, P270, P280, P301+P310, P302+P352, P312, P321, P322, P330, P361, P363, P370+P378, P403+P235, P405, and P501

Toxicity

Toxicity class：

highly toxic

Drug Information

MeSH Entry Terms：

allyl caproate

Allyl caproate Use and Manufacturing

Methods of Manufacturing

Solid Acid Catalytic Method In a 150 mL flask, 23.2g (0.4mol) propenol, 23.2g (0.2mol) hexanoic acid, 0.1g hydroquinone, 3.0g solid super acid TiO2/SO42- and 30mL toluene were added. Heating to reflux for 1.5h, the water produced by the reaction is carried out by the azeotrope toluene. The reaction solution is cooled and filtered, and the solid acid can be used repeatedly after drying. Add 0.1g of cuprous chloride to the filtrate and distill it. Collect 27.1g of 186-188°C fraction, which is the finished product, refractive index nD201.4241, yield 86.9%. Sulfuric acid catalysis is catalyzed by allyl alcohol and hexanoate under sulfuric acid catalysis. After the reaction, it is washed with water, then neutralized with 15% Na2CO3 solution, and then washed with water until neutral. Add anhydrous sodium carbonate or anhydrous calcium chloride to dry and dehydrate, filter and distill under reduced pressure to get the finished product.

Uses

1. Allyl hexanoate is Used for the preparation of pineapple and other fruit flavors.
2. China provides that allyl hexanoate is the spices temporally allowed to use, which is commonly used in the modulation of food spices and tobacco spices with the flavor of strawberry, apricot, peach, sweet orange, pineapple, apple and other fruit. The use amount of allyl hexanoate is according to the normal production needs, such as 210 mg/kg in chewing gum, 32mg/kg in confectionery, 25 mg/kg in b

Odor agents

Air care products

Production

25,000 - 100,000 lb

Manufacturing Info：

All other chemical product and preparation manufacturing|Hexanoic acid, 2-propen-1-yl ester: ACTIVE

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]|Cosmetics -> Emollient

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:156.22
XLogP3:2.7
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:7
Exact Mass:156.115029749
Monoisotopic Mass:156.115029749
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Complexity:119
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Calcium chloride

Hydroquinone

Sodium carbonate

Cuprous chloride

Methyl ethyl ketone

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Guide of Allyl caproate

Description
Basic Attributes
Characteristics
Safety Information
Toxicity
Drug Information
Use and Manufacturing
Computed Properties
Material
Recommended Suppliers
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Allyl caproate

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