| Allyl cyclohexylpropionate Basic information |
| Identification Description Regulatory Status Usage Natural occurrence |
| Product Name: | Allyl cyclohexylpropionate |
| Synonyms: | 3-allyl-cyclohexanopropionate;3-Allylcyclohexyl propionate;3-allylcyclohexylpropionate;Allyl 3-cyclohexylpropanoate;allyl cyclohexylpropanoate;Allyl hexahydrophenylpropionate;Allylcyclohxylpropionate;allylhexahydrophenylpropionate |
| CAS: | 2705-87-5 |
| MF: | C12H20O2 |
| MW: | 196.29 |
| EINECS: | 220-292-5 |
| Product Categories: | ester series;A-B;Allyl Monomers;Monomers;Alphabetical Listings;Flavors and Fragrances;monomer;Polymer Science |
| Mol File: | 2705-87-5.mol |
| Allyl cyclohexylpropionate Chemical Properties |
| Boiling point | 91 °C1 mm Hg(lit.) |
| density | 0.948 g/mL at 25 °C(lit.) |
| vapor pressure | 3.8Pa at 25℃ |
| FEMA | 2026 | ALLYL CYCLOHEXANEPROPIONATE |
| refractive index | n |
| Fp | 227 °F |
| storage temp. | Inert atmosphere,Room Temperature |
| solubility | almost transparency in Methanol |
| form | neat |
| color | Colorless to Almost colorless |
| Water Solubility | 16.5mg/L at 20℃ |
| JECFA Number | 13 |
| InChIKey | TWXUTZNBHUWMKJ-UHFFFAOYSA-N |
| LogP | 4.276 at 20℃ |
| CAS DataBase Reference | 2705-87-5(CAS DataBase Reference) |
| NIST Chemistry Reference | Cyclohexanepropanoic acid, 2-propenyl ester(2705-87-5) |
| EPA Substance Registry System | Allyl cyclohexanepropionate (2705-87-5) |
| Safety Information |
| Hazard Codes | Xn |
| Risk Statements | 20/21/22 |
| Safety Statements | 36/37/39-45 |
| RIDADR | 2810 |
| WGK Germany | 2 |
| RTECS | GV6735000 |
| HazardClass | 6.1(b) |
| PackingGroup | III |
| HS Code | 29162090 |
| toxicity | The acute oral LD50 has been reported as 585 mg/kg in the rat (B?r & Griepentrog, 1967). |
| MSDS Information |
| Provider | Language |
|---|---|
| SigmaAldrich | English |
| Allyl cyclohexylpropionate Usage And Synthesis |
| Identification | ▼ ▲ CAS.No.:
2705-87-5
FL.No.:
9.498
FEMA.No.:
2026
NAS.No.:
2026
CoE.No.:
2223
EINECS.No.:
220-292-5
JECFA.No.:
13
|
| Description | A colorless liquid with pineapple aroma. Used as a flavoring agent or adjuvant. |
| Regulatory Status | CoE: Used provisionally. Bev.: 10 ppm; Food: 10 ppm FDA: 21 CFR 172.515 FDA (other): n/a JECFA: ADI: Acceptable. No safety concern at current levels of intake when used as a flavoring agent (1996). |
| Usage | Reported uses (ppm): (FEMA, 1994)
▼ ▲ Food Category
Usual
Max.
Alcoholic beverages
2.33
5.33
Baked goods
52.27
71.15
Chewing gum
9.56
17.21
Frozen dairy
20.11
28.75
Gelatins, puddings
21.36
29.81
Gravies
1
2
Hard candy
7.41
10
Nonalcoholic beverages
7.2
13.8
Soft candy
44.97
57.8
|
| Natural occurrence | Not reported found in nature. |
| Chemical Properties | Allyl cyclohexylpropionate has not been found in nature. It is a colorless liquid with a sweet, fruity odor, reminiscent of pineapples.The ester is prepared by esterification of 3-cyclohexylpropionic acid (obtained by hydrogenation of cinnamic acid) with allyl alcohol. It is used in perfumery to obtain fruity top notes as well as pineapple and chamomile nuances. |
| Chemical Properties | A colorless liquid with pineapple aroma. Used as a flavoring agent or adjuvant |
| Occurrence | Apparently has not been reported to occur in nature. |
| Uses | Allyl 3-Cyclohexylpropanoate is used in preparation of a new type of environmentally friendly paint thinner. |
| Preparation | By direct esterification of cyclohexylpropionic acid with allyl alcohol in the presence of benzene. |
| Taste threshold values | Taste characteristics at 30 ppm: fruity, pineapple, waxy, with green sweet apple nuances. |
| Flammability and Explosibility | Notclassified |
| Safety Profile | Poison by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes. Combustible liquid. See ALLYL COMPOUNDS and ESTERS |
| Metabolism | Allyl compounds are metabolized to mercapturic acid which is excreted in the urine (Clapp, Kaye & Young, 1969). Cyclohexylpropionic acid is aromatized to benzoic acid and excreted as hippuric acid in the urine. Substituted cyclohexylcarboxylic acids are either excreted unchanged or completely oxidized (Williams, 1959). |
| Allyl cyclohexylpropionate Preparation Products And Raw materials |
| Raw materials | Allyl alcohol-->Cyclohexanepropionic acid |
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