Allyl heptanoate CAS 142-19-8
Introduction：Basic information about Allyl heptanoate CAS 142-19-8, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
Allyl heptanoate Basic information
| Product Name: | Allyl heptanoate |
| Synonyms: | ALLYL ENANTHATE;ALLYL HEPTANOATE;ALLYL HEPTOATE;ALLYL HEPTYLATE;2-PROPENYL HEPTANOATE;Allyl n-heptanoate;Allylester kyseliny enanthove;FEMA 2031 |
| CAS: | 142-19-8 |
| MF: | C10H18O2 |
| MW: | 170.25 |
| EINECS: | 205-527-1 |
| Product Categories: | lactone flavors;A-B;Alphabetical Listings;Flavors and Fragrances |
| Mol File: | 142-19-8.mol |
Allyl heptanoate Chemical Properties
| Melting point | -66 °C |
| Boiling point | 210 °C |
| density | 0.885 g/mL at 25 °C(lit.) |
| vapor pressure | 30.3Pa at 25℃ |
| refractive index | n |
| FEMA | 2031 | ALLYL HEPTANOATE |
| Fp | 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 |
| Odor Type | fruity |
| biological source | synthetic |
| Water Solubility | INSOLUBLE |
| JECFA Number | 4 |
| BRN | 8544440 |
| Major Application | flavors and fragrances |
| Cosmetics Ingredients Functions | PERFUMING |
| InChI | 1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3 |
| InChIKey | SJWKGDGUQTWDRV-UHFFFAOYSA-N |
| SMILES | CCCCCCC(=O)OCC=C |
| LogP | 3.97 at 20℃ |
| 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
| Hazard Codes | Xn |
| Risk Statements | 21/22-20/21/22 |
| Safety Statements | 36/37 |
| RIDADR | UN 2810 6.1/PG 3 |
| WGK Germany | 3 |
| RTECS | MJ1750000 |
| TSCA | TSCA listed |
| HazardClass | 6.1 |
| PackingGroup | III |
| HS Code | 29159000 |
| Storage Class | 6.1C - Combustible acute toxic Cat.3 toxic compounds or compounds which causing chronic effects |
| Hazard Classifications | Acute Tox. 3 Dermal Acute Tox. 3 Oral Aquatic Acute 1 Aquatic Chronic 1 |
| Toxicity | guinea pig,LD50,oral,444mg/kg (444mg/kg),BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. |
| 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, misciblewith 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. |
| Uses | 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. |
| Definition | ChEBI: Allyl heptanoate is a fatty acid ester. |
| Preparation | Allyl heptanoate is manufactured by direct esterification of allyl alcohol with heptanoic acid in the presence of concentrated sulfuric acid. |
| 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). |
Allyl heptanoate Preparation Products And Raw materials
| Raw materials | Allyl alcohol-->Heptanoic acid |
