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Caprylic acid methyl ester, also known as methyl octanoate, is an organic compound with CAS 111-11-5 and chemical formula C9H18O2. Colorless to light yellow transparent liquid. This compound has a strong fruity and green aroma, similar to the mixed aroma of mango and strawberry. Extremely insoluble in water, soluble in organic solvents such as ethanol, ether, and oil. It naturally exists in iris curd, strawberries, pineapples, plums, and other essential oils. According to the Chinese GB2760-2011 Food Additive Use Standard, it is allowed to use edible spices. Methyl caproate has good flavor and can promote appetite. It is mainly used to make pineapple, berry and fruit essence. In the food industry, specific flavored foods can be formulated based on their aroma characteristic.
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Chemical Formula |
C9H18O2 |
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Exact Mass |
158 |
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Molecular Weight |
158 |
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m/z |
158 (100.0%), 159 (9.7%) |
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Elemental Analysis |
C, 68.31; H, 11.47; O, 20.22 |
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In the field of cosmetics, its low irritation and good skin permeability can be utilized to develop products suitable for sensitive skin; In chemical analysis, samples can be qualitatively and quantitatively analyzed by measuring their physical parameters such as refractive index, boiling point, and melting point.
melting point − 40 °C, boiling point 79 °C, Density 0.878, Vapor pressure 1.33 hPa ( 34.2 ° C ), FEMA 2728 | METHYL OCTANOATE, Refractive index n20 / D 1.418, flash point 163 °F, Storage conditions Store below + 30 ° C., Solubility water: insoluble, Morphological Liquid, Color Clear colorless, water-soluble Insoluble in water. , JECFA Number173, BRN 1752270.
Caprylic acid methyl ester, also known as methyl octanoate, is a short chain fatty acid ester compound formed by esterification of saturated fatty acids with 8 carbon atoms and methanol. It is a colorless and transparent oily liquid at room temperature, with a sweet fruit aroma similar to citrus and pineapple. It is insoluble in water but can be miscible with most organic solvents such as ethanol and ether in any proportion. It possesses excellent solubility of ester compounds, stable chemical inertness, and unique natural fruity flavor, making it a key intermediate connecting multiple industries such as fine chemicals, food flavors, pharmaceuticals and health, and new energy materials.
Edible spices and food industry field
1. Food essence and spice industry:
It is a natural equivalent edible flavoring that is explicitly allowed to be used in the International Flavor Association (IFRA) and China's "Standard for the Use of Food Additives" GB 2760. Its own sweet fruit flavor can highly simulate the flavor characteristics of tropical fruits such as citrus, pineapple, coconut, etc. It is often added to various fruit flavor edible essence as a basic flavor raw material, which is used to prepare drinks, candy, ice cream formulas with flavors such as orange, sweet orange, mango, pineapple, etc. A small amount of addition can greatly enhance the natural fruit flavor of the product and mask the bitter aftertaste brought by some artificial sweeteners.
In domestic fruit flavored soda and tropical fruit hard candy products, the conventional addition amount is only 0.001% -0.01%, which can make the flavor of the product closer to the real aroma of fresh fruit. It is an indispensable aroma base component in many classic national beverage formulas.
2. In the field of dairy and baked goods:
It also plays a unique role in flavor regulation. It can be compounded with other short chain fatty acid esters to simulate the soft aroma of natural cream and coconut oil. It can be added to vegetable fat powder, margarine, and shortening products to improve the flavor expression of fats.
Mask some of the odors caused by hydrogenated vegetable oils, and give baked bread and cookies a more natural milk aroma. At the same time, it has excellent thermal stability and will not quickly decompose and produce odors at baking processing temperatures of 180-220 ℃. It can still retain a soft fruity aftertaste after baking, greatly improving the overall flavor quality of baked goods.
3. In the field of food preservation and preservation:
Having natural antibacterial activity, it can destroy the cell membrane structure of Gram positive bacteria and yeast, inhibit microbial proliferation, and be added as a component of compound natural food preservatives to sauces and pickled products, extending the shelf life of products without changing the original flavor of the food.
Compared with traditional chemical preservatives, it belongs to natural fatty acid derivatives and can be quickly metabolized into energy substances after entering the human body. It will not accumulate in the body and produce toxic side effects, making it a hot compound ingredient in the research and development of natural food preservatives in China. In addition, it can also be used as an extraction solvent in food processing to extract volatile flavor substances from natural spices, replace some highly residual petroleum ether organic solvents, and improve the food safety of natural edible essence.
In the field of daily chemical and personal care products
1. In the daily chemical industry:
It is a high-performance fatty acid ester raw material with extremely low viscosity and good skin permeability. It has no greasy feeling when applied to the skin and can form a breathable protective film on the skin surface to reduce the loss of skin moisture. It is the basic oily component in many high-end skincare and hair care products. In skin care products with oil in water formula such as toner, essence solution and lotion, adding 2% -5% methyl caproate can significantly improve the smooth feeling of the product, improve the absorption speed of the product, avoid the sticky and stuffy skin problem caused by ordinary vegetable oil, and especially the refreshing skin care product formula suitable for summer use.
2. In perfume and fragrance products:
Caprylic acid methyl ester is an important aroma solvent and aroma modifier. Its solubility is very strong, and it can well dissolve many aroma materials that are difficult to dissolve in ethanol. At the same time, its own sweet fruit aroma can be used as the auxiliary aroma of the top note, making the citrus flavor of perfume more layered, and improving the overall diffusion of the fragrance. In affordable clothing fragrances and car fragrances, methyl octanoate is often used as the main solvent to replace some expensive natural plant essential oils, significantly reducing production costs while ensuring aroma performance.
3. In oral care products:
Adding a small amount of methyl octanoate can improve the flavor expression of toothpaste, enhance the cool and layered feeling of peppermint toothpaste, mask the bitterness of some medicinal toothpaste, and make the oral fragrance last longer after brushing. In bath gel and hand sanitizer products, it can adjust the foam fineness of the product, improve the lubrication of the cleaned skin, and avoid the dry and tight skin caused by excessive cleaning. At the same time, its low irritant properties make it suitable for use in the formula of baby care products. It is gentle and does not irritate the delicate skin of infants and young children, making it the preferred oily ingredient for many mother and baby care products.
In the fields of medicine, health, and biotechnology
1. In the pharmaceutical industry:
It is an important intermediate for drug synthesis and is the core starting material for the production of octanoic acid drugs. Through ammonolysis and salt formation reactions, medicinal ingredients such as octanoic acid amide and sodium octanoic acid can be prepared. Among them, sodium octanoic acid is a commonly used drug co solvent in clinical practice, widely used in the production process of penicillin drugs for injection, to enhance the solubility of penicillin in aqueous solution.
Avoid crystallization of injections at low temperatures, and ensure the safety of clinical intravenous medication. In domestic penicillin raw material production enterprises, it is an essential basic chemical raw material that directly affects the production stability of the entire antibiotic industry.
2. In oral drug formulations:
It can serve as a transdermal absorption enhancer and sustained-release carrier for drugs, softening the lipid layer of epithelial cells in the gastrointestinal mucosa, enhancing the transmembrane absorption efficiency of insoluble drugs, and significantly improving the oral bioavailability of ibuprofen and nonsteroidal anti-inflammatory drugs.
In some soft capsule preparations, as a dispersing medium for the contents, it can effectively dissolve fat soluble vitamins, vitamin A, vitamin D and other nutrients, keeping the contents of the soft capsules in a uniform and stable state, and extending the shelf life of nutritional supplements.
3. In the field of medical disinfection products:
Caprylic acid methyl ester can be used as an enhancing component of composite alcohol disinfectants. It can work together with ethanol to improve the ability to destroy bacterial spores and virus envelopes, enhancing the bactericidal effect of disinfectants without increasing the alcohol concentration.
At the same time, it can also improve the odor of disinfectants, mask the pungent odor of high concentration alcohol, and make the use experience of hand sanitizers and other disinfectants gentler. In the cell culture process of biological laboratories, methyl octanoate treated without heat source can be used as a nutritional supplement component of cell culture medium, providing short chain fatty acid energy source for cells and increasing the culture density of some suspended cells. It has been applied on a small scale in the production process of monoclonal antibodies in biopharmaceuticals.
The synthetic product is as follows:
Synthesis of methyl 3-dibromo nonanoate: add 100g (0.64mol) of methyl 2-nonanoate and 150ml of dichloromethane to a 500ml three mouth flask, add 108G (0.67mol) of bromine dropwise at 0 ℃, complete the addition within 1 hour, and then stir for 2 hours, The intermediate 2,3-dibromo nonanoic acid methyl chemicalbook ester was obtained by recovering dichloromethane under reduced pressure.
Add the methyl 2,3-dibromononoate obtained in step 1 to 200ml ether, slowly add 56g (1.41mol) of potassium hydroxide at 30 ℃, add it within 1 hour, continue stirring at this temperature for 5 hours, add water quenching reaction after the reaction, separate the liquid, recover the solvent in the organic phase, and obtain the crude product. After vacuum distillation, the finished methyl 2-octynyl carboxylate can be obtained with a yield of 26%.
Acid catalysis is an effective method for preparing Caprylic acid metal ester. The steps are as follows:
The reaction equation is as follows:
RCOOH+CH3OH → RCOOCH3+H2O
Among them, RCOOH represents octanoic acid, and RCOOCH3 represents the target product.
The essence of this reaction is esterification, which occurs when octanoic acid and methanol undergo esterification reaction under the catalysis of sulfuric acid, producing and water. The function of sulfuric acid is to accelerate the reaction rate and promote the progress of the reaction.
1. Prepare reactants
Firstly, prepare two reactants, octanoic acid and methanol. Caprylic acid can be obtained through purchase or self synthesis, while methanol can be obtained from the laboratory.
2. Mixed reactants
Mix octanoic acid and methanol in a certain proportion and add an appropriate amount of sulfuric acid as a catalyst. The molar ratio of octanoic acid to methanol is usually 1:1.1-1.3, and the amount of sulfuric acid is 1% -3% of the total reactants.
3. Heating reaction
Put the mixed reactants into the reactor and start heating. The reaction temperature is usually between 100-150 ℃ and can be adjusted according to specific circumstances. During the reaction process, continuous stirring is required to ensure that the reaction proceeds fully.
4. Separation of products
After the reaction is completed, the product is separated by distillation. Firstly, heat up the mixture in the reactor to boiling point, and then collect the steam generated during boiling. After cooling through the condenser, steam becomes liquid and further separates the target product caprylic acid methyl ester.
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