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1-Heptanol, molecular formula C7H16O, CAS 111-70-6, is a natural product found in essential oils such as clove, hyacinth, violet leaves, and fusel oils. The appearance is a colorless oily liquid with a greasy and spicy aroma, similar to citrus aroma. It can be mixed with ethanol, non-volatile oil, and ether, and is extremely insoluble in water. Can be oxidized and esterified. In terms of chemical properties, n-heptanol exhibits typical reactivity of primary alcohols and can undergo reactions such as oxidation and esterification. These reactivity provide the possibility for the diversified application of n-heptanol in essence and fragrance industry. For example, through oxidation reaction, n-heptanol can be converted into aldehyde or acid, and then participate in more complex essence synthesis; Through esterification reaction, n-heptanol can combine with other organic acids to form ester compounds with specific fragrances. It can be reduced with n-heptanal or synthesized from n-pentyl magnesium bromide and ethylene oxide. Commonly used as an organic synthesis reagent.
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Chemical Formula |
C7H16O |
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Exact Mass |
116 |
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Molecular Weight |
116 |
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m/z |
116 (100.0%), 117 (7.6%) |
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Elemental Analysis |
C, 72.35; H, 13.88; O, 13.77 |
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Synthesis of n-heptanol: obtained by reduction of n-heptanaldehyde. Stir 1.8kg iron filings, 3L water and 0.45kg heptanaldehyde together, heat and refluxe for 6-7h, and then conduct steam distillation to obtain about 7-8l of distillate, separate the oil layer, and add 1L of 20% hydrogen heptane for hydrolysis. Distill the existing oil layer and collect the 172-176 ℃ fraction to obtain about 350g heptanol. The reduction reaction can also be carried out in the presence of dilute hydrochloric acid. In addition, heptanol can also be prepared by reacting pentane with ethylene oxide in the presence of anhydrous aluminum bromide.
There are two main ways to produce 1-Heptanol: chemical synthesis and biosynthesis. Chemical synthesis usually uses petroleum based materials, which are generated through catalysts and high-temperature reactions. And biosynthesis is the use of microorganisms or plant materials to obtain n-heptanol through biotechnological means such as fermentation. Both methods have their own advantages and disadvantages. Although chemical synthesis is efficient, it has a significant impact on the environment; Biological synthesis is environmentally friendly, but further optimization is needed for production efficiency and cost control.
In the production process, the quality control of n-heptanol is also an issue that cannot be ignored. Due to the different purity requirements in different applications, how to reduce production costs while ensuring product quality is an important challenge facing the current industry. In order to solve this problem, many enterprises are actively exploring new production processes, such as improving the performance of catalysts and enhancing the selectivity of reactions, to improve the production efficiency and economy of n-heptanol.
N-heptanol, also known as heptanol or grape blossom alcohol, is a colorless and transparent liquid with an aromatic odor. Its molecular formula is C7H16O and its relative molecular weight is 116.20. It is widely used in the chemical industry, especially in the field of edible essence. As an important spice component, it adds unique flavor to a variety of foods and beverages.
Application in edible essence
1. Preparation of coconut and nut essence
N-heptanol is a food flavor allowed in GB 2760-96, which is mainly used to prepare coconut and nut essenc. Coconut and nut based foods are loved by consumers for their unique taste and flavor, and the addition of n-heptane can further enhance the aroma characteristics of these foods, making them more tempting. In the coconut essenc, it can simulate the natural fragrance of coconut and provide fresh coconut fragrance for essence; Among the nut essene, it can increase the mellowness and aroma of nuts, making the essence closer to the flavor of natural nuts.
2. Micro use of various essence
In addition to coconut and nut essenc, it can also be used in a small amount in a variety of flavor essenc such as carnation, jasmine, spice, oriental, parsnip root and citrus. Among these flavor essenc, n-heptanol, as an auxiliary flavor, can coordinate with other flavor components to form the complex aroma of essenc. For example, in carnation essenc, you can add a fresh flower fragrance; In jasmine essenc, n-heptanol can enhance the sweet aroma of jasmine; In pungent essenc, the addition of n-heptanol can increase the pungency and hierarchy of essenc.
3. Preparation of fruity compound essence
1-Heptanol can also be used to prepare fruity compound essence. The fruity compound essence usually contains aroma components of a variety of fruits to simulate the complex aroma of natural fruits. The addition of n-heptanol can make the fruity compound essenc more close to the flavor of natural frut, and enhance the fruity characteristics of essenc. For example, when preparing citrus frut flavor compound essenc, it can coordinate with other citrus flavor ingredients to form the fresh aroma of citrus; When preparing tropical frut essenc, n-heptanol can add a unique frut fragrance, making essenc more attractive.
Application advantages in edible essence
1. Unique aroma characteristics
It has pleasant aroma characteristics and can add unique flavor to edible essenc. Its aroma is fresh and mellow, and has good coordination with a variety of spice ingredients, which can together constitute the complex aroma of essenc. This unique aroma characteristic makes n-heptanol have a broad application prospect in the field of edible essenc.
2. Good stability
Ethanol is relatively stable in chemical properties and is not prone to oxidation, decomposition, and other reactions. This stability enables n-heptanol to maintain the aroma stability for a long time in the edible essenc, and extend the shelf life of essenc. At the same time, the stability of n-heptanol also makes its processing and storage in the essenc and fragrance industry more convenient.
3. High security
As an edible spice, its safety has been widely recognized. According to toxicological data, it belongs to the low toxicity class of compounds and has a certain irritant effect on the eyes and skin, but it will not cause harm to the human body under normal use conditions. In addition, the amount of additives in food is strictly limited to ensure its safety.
4. Good processability
It has good processability and can be fully mixed with other flavor ingredients and food matrices to form a uniform essence flavor system. This processability makes n-heptanol more convenient and efficient in the preparation of edible essenc. At the same time, the processability of n-heptanol also makes its production in essenc and fragrance industry more stable and reliable.
Examples of application in edible essence
1. Preparation of coconut essence
In the preparation process of coconut essenc, it is usually one of the important spice ingredients. By coordinating with other spice ingredients such as coconut aldehyde, ethyl coconut ester, etc., the natural aroma of coconut can be simulated to provide fresh coconut fragrance for essence. This coconut essence is widely used in coconut flavored drinks, coconut flavored candy, coconut flavored ice cream and other foods, bringing unique coconut flavor experience to consumers.
2. Preparation of nut essence
It also plays an important role in the preparation of nut essenc. By coordinating with other flavor ingredients such as almond aldehyde and hazelnut aldehyde, it can increase the mellowness and aroma of nuts and make essence more close to the flavor of natural nuts. This kind of nut essence is widely used in nut flavored drinks, nut flavored sweets, nut flavored biscuits and other foods, bringing consumers a rich aroma of nuts.
3. Preparation of fruity compound essence
In the preparation process of fruity compound essenc, the addition of n-heptanol can make the essence more close to the flavor of natural frut. For example, when preparing citrus flavor compound essenc, it can coordinate with other citrus flavor ingredients such as citral, nerolide, etc. to form a fresh aroma of citrus. This citrus flavor compound essenc is widely used in citrus flavor drinks, citrus flavor candies, citrus flavor ice cream and other foods, bringing fresh citrus flavor to consumers.
4. Preparation of compound essence
In addition to the preparation of the single flavor essence, it can also be used for the preparation of the composite flavor essence. In the complex flavor essence, it can coordinate with other flavor components to form the complex aroma of essence. For example, when preparing a essence with floral, fruity and spice complex flavors, it can coordinate with other floral, fruity and spice flavors to form the complex aroma of essence. This compound flavor essence is widely used in various flavoring foods, beverages and cosmetics, bringing consumers rich fragrance experience.
The application prospect in edible essence
With the continuous improvement of consumers' requirements for food flavor and quality, the application of edible essence in the food industry is more and more extensive. As an important food flavor, it has broad application prospects in the field of food essence. In the future, with the continuous development and innovation of essence and fragrance industry, the application field of 1-Heptanol will be further expanded, and its aroma characteristics and stability will also be further optimized and improved.
The analytical methods for 1-heptanol (n-heptanol) cover multiple aspects. The following analysis is conducted from the aspects of physical and chemical property determination, purity testing, structural characterization, and biological activity assessment:
The physical and chemical properties of 1-Heptanol form the basis of its analysis. Its melting point can be determined using a melting point apparatus, which ranges from -34.6°C to -36°C. The boiling point can be measured using a boiling point apparatus, which is 175.8°C to 177.6°C (under normal pressure). The density is determined using a hydrometer method or an oscillating tube densitometer, with a density of 0.822 g/mL at 25°C. The refractive index is measured using an Abbe refractometer, with n20/D ranging from 1.423 to 1.424. The vapor pressure is determined by static or dynamic methods, with a value of 0.13 kPa at 42.4°C. The combustion heat is determined using an oxygen bomb calorimeter, with a value of 4618.5 kJ/mol. The solubility experiments show that 1-Heptanol is slightly soluble in water (2.85 g/L at 100°C), but readily soluble in organic solvents such as ethanol, ether, and benzene.
Purity is a key indicator for evaluating the quality of 1-Heptanol. Gas chromatography (GC) is a commonly used method, using non-polar columns (such as DB-1) and hydrogen flame ionization detector (FID), with n-dodecane as the internal standard, allowing for precise determination of purity ≥ 99%. High performance liquid chromatography (HPLC) is suitable for samples containing polar impurities, using C18 columns and ultraviolet detector (UV), with a detection wavelength of 210 nm. Nuclear magnetic resonance hydrogen spectroscopy (1H NMR) verifies purity through chemical shifts and integral areas, with δ0.8-0.9 ppm (triplet peak, 6H, -CH3) and δ1.2-1.4 ppm (multiplet peak, 8H, -CH2-) being characteristic peaks. Mass spectrometry (MS) confirms molecular weight and structure through molecular ion peaks (m/z 116) and fragment peaks.
Structural characterization is an important method for confirming the molecular structure of 1-Heptanol. Infrared spectroscopy (IR) shows that the O-H stretching vibration peak is in the range of 3300-3400 cm⁻¹ (a broad peak), the C-H stretching vibration peak is in the range of 2850-2960 cm⁻¹, and the C-O stretching vibration peak is in the range of 1050-1150 cm⁻¹. Raman spectroscopy can supplement the information of C-C and C-H bending vibrations. X-ray diffraction (XRD) is suitable for crystal structure analysis, but 1-Heptanol is a liquid and usually this step is not necessary. Single crystal X-ray diffraction is only used when a single crystal is obtained and can precisely determine bond lengths and bond angles.
1-Heptanol's bioactivity is an important basis for its application. The cytotoxicity test is conducted using the MTT method or CCK-8 method, with human liver cancer cells HepG2 as the model, with concentration gradients ranging from 10⁻⁶ to 10⁻⁴ mol/L. After 72 hours of incubation, the cell survival rate is determined. The gap junction blocking activity is evaluated through the rabbit isolated basilar artery ring test. 10⁻⁴ mol/L oxygenated hemoglobin (OxyHb) causes sustained contraction, and after adding 1-Heptanol, the contraction amplitude significantly decreases (60% reduction at 500 μmol/L, almost complete inhibition at 1 mmol/L). The animal experiment uses the isolated heart perfusion model of SD rats. After ligating the anterior descending branch of the left ventricle coronary artery for 30 minutes and reperfusion, 1-Heptanol (0.1-1 mmol/L) reduces the arrhythmia score (P<0.01), and shows dose dependence.
Thermal stability analysis is conducted using differential scanning calorimetry (DSC), with a heating rate of 10°C/min, in a nitrogen atmosphere, to determine the glass transition temperature and melting point. Oxidation stability is evaluated through accelerated oxidation tests, with antioxidants (such as BHT) added at 120°C, to measure the induction period. Residual solvent analysis is performed using headspace gas chromatography (HS-GC), to detect residual amounts of ethanol, ether, etc. Isotope labeling analysis is used for metabolic studies, such as mass spectrometry detection of 1-Heptanol-d7.
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