Ethyl hexyl
ethyl caproate
CAS: 123-66-0
Molecular Formula: C8H16O2
Ethyl hexyl - Names and Identifiers
| Name | ethyl caproate |
| Synonyms | Ethyl hexyl ethyl caproate Ethylcapronate CAPRONIC ETHER Ethyl hexanoate Ethyl butyl acetate NATURAL ETHYL HEXANOATE CAPROIC ACID ETHYL ESTER Caproic acid ethyl ester Hexanoic acid ethyl ester Ethyl ester of hexanoic acid ethyl caproate (ethyl hexanoate) Acetic acid, butyl-, ethyl ester |
| CAS | 123-66-0 |
| EINECS | 204-640-3 |
| InChI | InChI=1/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 |
| InChIKey | SHZIWNPUGXLXDT-UHFFFAOYSA-N |
Ethyl hexyl - Physico-chemical Properties
| Molecular Formula | C8H16O2 |
| Molar Mass | 144.21 |
| Density | 0.869 g/mL at 25 °C (lit.) |
| Melting Point | -67°C |
| Boling Point | 168 °C (lit.) |
| Flash Point | 121°F |
| JECFA Number | 31 |
| Water Solubility | INSOLUBLE |
| Solubility | 0.63g/l |
| Vapor Presure | 4hPa at 25℃ |
| Vapor Density | 5 (vs air) |
| Appearance | Liquid |
| Color | Clear colorless |
| Merck | 14,3777 |
| BRN | 1701293 |
| Storage Condition | Flammables area |
| Explosive Limit | 0.9%(V) |
| Refractive Index | n20/D 1.407 |
| Physical and Chemical Properties | traits colorless to light yellow liquid, water fruit aroma. |
| Use | Mainly used in organic synthesis, food flavor, for tobacco and alcohol flavor, etc |
Ethyl hexyl - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | R10 - Flammable R36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S16 - Keep away from sources of ignition. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. |
| UN IDs | UN 3272 3/PG 3 |
| WGK Germany | 1 |
| RTECS | MO7735000 |
| TSCA | Yes |
| HS Code | 29159000 |
| Hazard Class | 3 |
| Packing Group | III |
| Toxicity | Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1975). |
Ethyl hexyl - Upstream Downstream Industry
| Raw Materials | Hexanoic acid Ethyl Alcohol |
Ethyl hexyl - Nature
Open Data Verified Data
colorless transparent liquid, with pineapple, banana fruit aroma. Soluble in ethanol, ether and other organic solvents, difficult to dissolve in water.
Last Update：2024-01-02 23:10:35
Ethyl hexyl - Preparation Method
Open Data Verified Data
ethyl caproate is naturally present in fruits such as pineapple and is industrially obtained by esterification of caproic acid with ethanol, washing, neutralization and drying.
Last Update：2022-01-01 10:07:12
Ethyl hexyl - Use
Open Data Verified Data
ethyl caproate is the food flavor permitted by the health standards for the use of food additives in China. It is commonly used in the preparation of apple, pineapple, banana and other fruit flavor and wine flavor such as brandy and liquor, dosage according to normal production needs. Typically 32mg/kg in chewing gum 12mg/kg in candy and baked food; 7 mg/kg in cold drinks.
Last Update：2022-01-01 10:07:12
Ethyl hexyl - Safety
Open Data Verified Data
- This product has low toxicity and no adverse effect on human body. But there is a high concentration of anesthesia. Rabbit skin after 500mg/24 hours, a moderate stimulation effect.
- zinc-coated iron drum or aluminum drum packaging. According to the general provisions of the storage and transportation of chemicals.
Last Update：2022-01-01 10:32:47
Ethyl hexyl - Reference Information
| FEMA | 2439 | ETHYL HEXANOATE |
| LogP | 2.96 at 22.4℃ |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| content analysis | accurately weigh about 1g of sample and perform quantitative analysis according to Method 1 of the ester determination method (OT-18), the equivalence factor (e) in the calculation is taken as 72.10. |
| toxicity | ni2500mg/kg. GRAS(FEMA). |
| usage limit | FEMA(mg/kg): Soft drink 7.0; Cold drink 18; Candy 12; Baked goods 12; pudding 10; Gum 32; Jelly 1.3. Moderate limit (FDA § 172.515,2000) |
| purpose | mainly used in organic synthesis, food flavor, used in tobacco and alcohol flavoring, etc. GB 2760-96 is allowed to use the edible spices. Mainly used in the preparation of apple, banana, pineapple and rum flavor. it is suitable for the preparation of the head fragrance in the fruit aroma and flower flavor. It can be used in the same manner as the aliphatic aldehyde flavor in the Moss type. The amount used for Rose type can obtain good aroma modification effect. Commonly used in Apple, pear, banana, pineapple, Brandy, liquor and other food flavors. ethyl lactate is a kind of edible flavor allowed by regulations in China. It is commonly used in the preparation of banana, apple, pineapple and other fruit flavor and wine flavor such as brandy and liquor. Dosage according to the normal production needs, generally in the chewing gum 32mg/kg, 18 mg/kg in cold drinks, 12 mg/kg in candy and baked goods, soft drinks 7 mg/kg. ethyl caproate is a kind of edible flavor permitted by regulations in China. It is commonly used in the preparation of banana, apple, pineapple and other fruit flavor and wine flavor such as brandy and liquor, and the dosage is in accordance with the needs of normal production, typically 32mg/kg in chewing gum; 18mg/kg in cold drinks; 12mg/kg in candy and baked goods; 7 mg/kg in soft drinks. The product is used as solvent, intermediate in organic synthesis and fragrance. With Koji, pineapple aroma type of aroma, used in the preparation of food, tobacco flavor and used in wine flavor. used in perfume and organic synthesis gas chromatographic analysis standard. Organic Synthesis. Artificial fruit flavor. |
| production method | n-hexanoic acid and ethanol are esterified in the presence of sulfuric acid, and then neutralized, washed with water and fractionated to obtain a finished product. N-hexanoic acid can be prepared by oxidation with secondary octanol from nitric acid. ethyl caproate is naturally present in fruits such as pineapple and is industrially derived from the esterification of caproic acid with ethanol catalyzed by sulfuric acid. 12L of anhydrous ethanol, 21kg of butyric acid and 230ml of concentrated sulfuric acid were added to the reaction vessel, and the reaction was heated to reflux for 12h. After cooling, it was washed with water, then neutralized with 15% Na2CO3 solution and then washed with water until neutral. 1kg of anhydrous calcium chloride and 1kg of anhydrous sodium carbonate were added, dried, filtered, and distilled under reduced pressure to collect a fraction of 55 to 60 ° C. [10 to 20mmHg (1mmHg = 133.322)], I .e., ethyl caproate. Calcium chloride can be used instead of sulfuric acid, the amount of hexanoic acid 50% 0 (mass), reflux esterification 10H; Also can be concentrated hydrochloric acid instead of sulfuric acid catalysis. CH3(CH2)4COOH + C2H5OH[H2SO4]→ CH3(CH2)4COOC2H5 + H2O ethyl caproate is naturally present in fruits such as pineapple, it is industrially derived from the esterification of hexanoic acid with ethanol under the catalysis of sulfuric acid. 12L of anhydrous ethanol, 21kg of butyric acid and 230ml of concentrated sulfuric acid were added to the reaction vessel, and the reaction was heated to reflux for 12h. After cooling, it was washed with water, then neutralized with 15% Na2CO3 solution and then washed with water until neutral. 1kg of anhydrous calcium chloride and 1kg of anhydrous sodium carbonate were added, dried, filtered and distilled under reduced pressure to collect a fraction of 55-60 °c (133-266PA, I .e., 10-20mmHg), I .e., ethyl caproate. Calcium chloride can be used instead of sulfuric acid, the amount of hexanoic acid 50% (mass), reflux esterification 10H; Also can be concentrated sulfuric acid instead of sulfuric acid catalysis. obtained by heating and esterifying N-hexanoic acid and anhydrous ethanol in the presence of concentrated sulfuric acid or hydrochloric acid, followed by distillation. |
| category | flammable liquid |
| toxicity grade | poisoning |
| Acute toxicity | Reference range oral-rat LD50: 5000 mg/m3 |
| stimulation data | Skin-rabbit 500 μg/24 h moderate |
| flammability hazard characteristics | flammable in open flame, high temperature, strong oxidant; combustion emission-stimulating liquid |
| storage and transportation characteristics | The package is complete, light and light unloading; The warehouse is ventilated, away from open flame, high temperature, separate from oxidant |
| fire extinguishing agent | foam, dry powder, carbon dioxide, sand |
Last Update：2024-06-11 15:31:32
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Raw Materials for Ethyl hexyl