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HomeProduct name listAllyl heptanoate

Allyl heptanoate

  • CAS NO.:142-19-8
  • Empirical Formula: C10H18O2
  • Molecular Weight: 170.25
  • MDL number: MFCD00038341
  • EINECS: 205-527-1
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2024-11-12 17:13:25
Allyl heptanoate Structural

What is Allyl heptanoate?

Chemical properties

Allyl heptanoate is a clear colourless liquid with characteristic wine odor and a slight banana note and banana-like flavor. It has been found in wild edible mushrooms. It is used in perfume compositions for apple-like (pineapple) notes. Insoluble in water, miscible with essential oils and perfume materials, poorly soluble in Propylene glycol. B.P. 210℃. Sp.Gr. 0.890,

Occurrence

Has apparently not been reported to occur in nature.

The Uses of Allyl heptanoate

Allyl heptanoate was one of the first to be Flavor and Extract Manufacturers Association-registered GRAS (generally recognized as safe). It can be used as part of ester complexes, primarily in fruit flavors like apple, pineapple, pear, plum, banana, fruit punch, and tropicals such as kiwi, papaya and mango. It can also play an important role in the fruity notes of aged cheeses, especially Parmesan, Asiago and grana padano.

Preparation

Allyl heptanoate is manufactured by direct esterification of allyl alcohol with heptanoic acid in the presence of concentrated sulfuric acid.

Definition

ChEBI: Allyl heptanoate is a fatty acid ester.

Taste threshold values

Taste characteristics at 10 ppm: fruity, pineapple-like with waxy tropical nuance

Toxicity evaluation

The acute oral LD50 values in rats, mice and guinea-pigs were reported as 500, 630 and 444 mg/kg, respectively (Hagan, Jenner, Jones, Fitzhugh, Long, Brouwer & Webb, 1965). The acute dermal LD50 value in rabbits was reported as 0.81 g/kg .(0.44-1.18 g/kg) (Moreno, 1974). Administration of 165 mg/kg by stomach tube daily for 4 days caused death in one of the six rats. Macroscopic liver lesions were observed in all animals; the livers were yellow in colour and approximately half of the hepatic tissue was necrotic(Taylor, Jenner & Jones, 1964).

General Description

Allyl heptanoate is a flavor and fragrance ingredient that may be present in karanda fruit. It has a fruity-pineapple, banana odour with mango and honey notes. It is widely used in tropical fruit composition; for perfumery applications the recommended usage level is up to 2%.

Biochem/physiol Actions

Taste at 5-10ppm

Safety Profile

Moderately toxic by ingestion and skin contact. A human skin irritant. See also ALL= COMPOUNDS and ESTERS. Combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes.

Metabolism

The hydrolysis of ester linkages in foreign compounds may be catalysed by many different esterases; most of these have a low degree of substrate specificity and they are to be found in all animals and bacteria(Parke, 1968). In the rat, allyl acetate and allyl alcohol are metabolized to 3-hydroxypropylmercapturic acid, which is excreted in the urine(Clapp, Kaye & Young, 1969). Heptanoic acid, like other odd-carbon fatty acids, is converted to glycogen with little or no formation of ketone bodies. The mechanism probably involves β-oxidation with formation of two acetic acid molecules plus one propionic acid molecule(Deuel, 1957).

Properties of Allyl heptanoate

Melting point: -66 °C
Boiling point: 210 °C
Density  0.885 g/mL at 25 °C(lit.)
vapor pressure  30.3Pa at 25℃
FEMA  2031 | ALLYL HEPTANOATE
refractive index  n20/D 1.428(lit.)
Flash point: 180 °F
storage temp.  under inert gas (nitrogen or Argon) at 2-8°C
solubility  soluble in Methanol
form  clear liquid
color  A colourless liquid.
Odor at 100.00 %. sweet pineapple fruity waxy banana fusel cognac
Water Solubility  INSOLUBLE
JECFA Number 4
BRN  8544440
CAS DataBase Reference 142-19-8(CAS DataBase Reference)
NIST Chemistry Reference Allyl heptanoate(142-19-8)
EPA Substance Registry System Allyl heptanoate (142-19-8)

Safety information for Allyl heptanoate

Signal word Danger
Pictogram(s)
ghs
Skull and Crossbones
Acute Toxicity
GHS06
ghs
Environment
GHS09
GHS Hazard Statements H410:Hazardous to the aquatic environment, long-term hazard
Precautionary Statement Codes P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P270:Do not eat, drink or smoke when using this product.
P273:Avoid release to the environment.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.

Computed Descriptors for Allyl heptanoate

InChIKey SJWKGDGUQTWDRV-UHFFFAOYSA-N

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