FEMA 2468
Isoeugenol
CAS: 97-54-1
Molecular Formula: C10H12O2
FEMA 2468 - Names and Identifiers
FEMA 2468 - Physico-chemical Properties
| Molecular Formula | C10H12O2 |
| Molar Mass | 164.2 |
| Density | 1.082g/mLat 25°C |
| Melting Point | -10 °C |
| Boling Point | 266 °C |
| Specific Rotation(α) | n20/D 1.575 (lit.) |
| Flash Point | >230°F |
| JECFA Number | 1260 |
| Solubility | Slightly soluble in water, insoluble in glycerin |
| Vapor Presure | <0.01 mm Hg ( 20 °C) |
| Vapor Density | >1 (vs air) |
| Appearance | Pale yellow-green viscous liquid |
| Color | Clear yellow |
| Merck | 14,5171 |
| BRN | 1909602 |
| pKa | 10.10±0.31(Predicted) |
| Storage Condition | -20°C |
| Stability | Stable. Incompatible with strong oxidizing agents. |
| Refractive Index | n20/D 1.575(lit.) |
| MDL | MFCD00009285 |
| Physical and Chemical Properties | Light yellow liquid. There is a clove-like odor. Density 1.0851. Melting Point -10 °c. Boiling point 268 °c. Refractive index 1.5739. Slightly soluble in water, soluble in ethanol and ether. |
| Use | Used as a flavor intermediate |
FEMA 2468 - Risk and Safety
| Hazard Symbols | Xn - Harmful |
| Risk Codes | R22 - Harmful if swallowed R36/37/38 - Irritating to eyes, respiratory system and skin. R43 - May cause sensitization by skin contact |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. S36/37 - Wear suitable protective clothing and gloves. S24/25 - Avoid contact with skin and eyes. |
| UN IDs | UN1230 - class 3 - PG 2 - Methanol, solution |
| WGK Germany | 2 |
| RTECS | SL7875000 |
| TSCA | Yes |
| HS Code | 29095000 |
| Toxicity | LD50 orally in rats: 1560 mg/kg (Jenner) |
FEMA 2468 - Introduction
It is a mixture of cis and trans isomers, trans accounts for 82-88%. Trans [5932-68-3], miscible with alcohol and ether, hardly soluble in water.
Last Update：2022-10-16 17:30:23
FEMA 2468 - Reference Information
| FEMA | 2468 | ISOEUGENOL |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Introduction | isoeugenol (4-propenyl-2-methoxyphenol, molecular formula C10H12O2) is a light yellow, slightly thick liquid, insoluble in water and glycerol, soluble in organic solvents such as ethanol; Soft sweet and clear fragrance, carnation, clove flower; Mainly used for the preparation of flavor and preparation of vanillin, can be used for the preparation of ylang ylang, essential oils such as nutmeg; Can also be used to prepare Rubus, peach, octanto-type, clove-type flavor; Is also the raw material of semi-synthetic vanillin. There are two kinds of isoeugenol structure CIS and mode, but because of cis-isoeugenol has certain toxicity, so as a commodity, the general requirements of cis-CIS mixture in the proportion of not more than 10%. isoeugenol is phenyl propylene, propylene-substituted guaiacol. This is a phenylpropane, present in essential oils of plants, such as ylang-ylang-ylang. Vanillin can be synthesized from eugenol and used in the production of vanillin. It may be a CIS (Z) or trans (E) isomer. Trans (E) isoeugenol is crystalline and CIS (Z) isoeugenol is liquid. |
| preparation | CN201410100405.2 provides a method for the synthesis of isoeugenol, the purpose of this paper is to solve the problems of complex production process, high production cost, or environmental pollution of reaction waste liquid, or high content of cis-isoeugenol in the synthesis method of isoeugenol. Comprising the following steps:(1) The Clove powder is added to 1mol/L potassium hydroxide solution and ethanol, and placed at 100~130 ℃ for 1~2H under the action of ultrasonic wave to obtain a decomposition solution, the mass volume ratio of the clove powder, potassium hydroxide solution and ethanol is (20~30)kg:(5~10) L:(5~10) L;(2) after stirring and mixing the decomposition liquid with toluene, heating distillation is carried out in a vacuum state, the temperature at the heating part of the distillation is controlled to be 50-90 ℃, and the temperature at the evaporation outlet of the distillation gas is controlled to be 35-45 ℃, the distillation gas is condensed and collected by a condenser to obtain low boiling point impurities; Wherein the volume ratio of the decomposition liquid to toluene is (5-10):(3-4);(3) the remaining filtrate after removing the low boiling point impurities in the step (2) is further distilled, and the temperature at the heating part of the distillation is controlled to be 100 ° C. To 120 ° C, the evaporation outlet temperature of the distillation gas was controlled to 90 to 105 ° C., and the distillation gas was condensed with a condenser and collected to obtain isoeugenol. |
| assay | was determined by the phenolic assay (0137). However, the storage time was changed to 30min after heating on a water bath and then cooled at room temperature. Or according to Gas chromatography (GT-10-4) using non-polar column method. |
| toxicity | ADI 5 mg/kg (2E). LD50 1560 mg/kg (rat, oral). |
| usage limit | FEMA(mg/kg): Soft drink 3.7; Cold drink 3.8; Candy 5.0; Baked goods 11; gum 0.30~1000; Condiment 1.0. (FDA § 172.515,2000). The International Perfumery Society stipulated in May 0.02% that the content in the final product should not exceed because it is an allergen. |
| Use | GB 2760~1996 specifies temporary use of edible spices. Mainly used in the preparation of ham, smoked tobacco and spices such as flavor, is also widely used in a variety of fruit flavor, such as banana, raspberry, strawberry, clove, nutmeg, cinnamon, peach, nuts, apricot flavor. It is also a raw material for the synthesis of vanillin. is the main raw material with Carnation type, also used in sweet clover and oriental flavor. It can be used in ylang ylang, Cassia, Magnolia, Rose and other types, and it is used in oriental fragrance with Musk and cat fragrance. Can be used for Rubus, peach, nutmeg, cinnamon, apricot, nuts, spices or clove and other food flavors. The isoeugenol flavor is more elegant than eugenol. Commonly used as the main agent of Carnation essence, other kinds of flower flavor is also widely used. Used for cosmetics and soap flavor. The product can also be used as a food aroma, used for apple, apricot, banana, grape, plum, raspberry (raspberry) or walnut food flavor. In addition, there are applications in Dental Medicine. used as a fragrance intermediate A substitute for eugenol. Except for medicine. It can also be used as a raw material for synthetic spices, and can also be used for the preparation of carnation-type Daily flavor, and can also be used as edible flavor. |
| production method | is obtained by thermal isomerization of eugenol in potassium hydroxide solution. The eugenol or essential oil rich in eugenol is treated with a solution of potassium hydroxide to convert it to salt. This is followed by thermal isomerization. After cooling, the alkali metal salt is decomposed with dilute sulfuric acid to free isoeugenol, washed with water, dried, and distilled under reduced pressure to obtain the finished product. Isoeugenol is naturally present in ylang-ylang oil, nutmeg oil. In addition to the preparation by the isomerization of eugenol, the synthesis of safrole or isosafrole is also used in industry. The eugenol and potassium hydroxide pentanol solution was heated to 200~230 ℃ and then injected into water, acidified with inorganic acid, and the precipitated oil layer was distilled to obtain a fine product. |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 02:00:12
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FEMA 2468
4-[(PIPERIDINE-3-CARBONYL)-AMINO]-BENZOIC ACID ETHYL ESTER
(Z)-2-(2,4-二氧代-3-丙基噻唑烷-5-基亚基)乙酸
LITHOL RUBINE NA
芴甲氧羰基-L-谷氨酸-5-叔丁酯
7-羟基-4'-硝基异黄酮,3-(3,4-二甲氧苯基)-7-羟基-
4-甲氧基苯基乙酰基氯
2-乙基环戊酮
1-甲基-1H-苯并咪唑-2-羧酸
Soybean Oil Epoxide
4-[(PIPERIDINE-3-CARBONYL)-AMINO]-BENZOIC ACID ETHYL ESTER
(Z)-2-(2,4-二氧代-3-丙基噻唑烷-5-基亚基)乙酸
LITHOL RUBINE NA
芴甲氧羰基-L-谷氨酸-5-叔丁酯
7-羟基-4'-硝基异黄酮,3-(3,4-二甲氧苯基)-7-羟基-
4-甲氧基苯基乙酰基氯
2-乙基环戊酮
1-甲基-1H-苯并咪唑-2-羧酸
Soybean Oil Epoxide