2,4-Dimethyl-3-Cyclohexenecarboxaldehyde (mixture of isomers)
Ligustral
CAS: 68039-49-6
Molecular Formula: C9H14O
2,4-Dimethyl-3-Cyclohexenecarboxaldehyde (mixture of isomers) - Names and Identifiers
2,4-Dimethyl-3-Cyclohexenecarboxaldehyde (mixture of isomers) - Physico-chemical Properties
| Molecular Formula | C9H14O |
| Molar Mass | 138.21 |
| Density | 0.933g/mLat 25°C(lit.) |
| Melting Point | 85-90 °C |
| Boling Point | 196°C(lit.) |
| Flash Point | 151°F |
| Vapor Presure | 0.578mmHg at 25°C |
| Appearance | clear liquid |
| Color | Colorless to Almost colorless |
| Storage Condition | Room Temprature |
| Refractive Index | n20/D 1.473(lit.) |
| MDL | MFCD00169841 |
| Physical and Chemical Properties | Colorless or very light yellow liquid. Boiling point 75-78 ℃/1333.2, relative density 0.928-0.941, refractive index 1.469-1.475, the flash point of 70 deg C, soluble in 2-4 volume of 70% ethanol and oil, acid value <5.0, aroma of strong leaf cyan. Fresh sour and hot gas with fresh citrus aroma, including lemon and bergamot. |
| Use | For flavoring flavor |
2,4-Dimethyl-3-Cyclohexenecarboxaldehyde (mixture of isomers) - Risk and Safety
| UN IDs | NA 1993 / PGIII |
| WGK Germany | 2 |
2,4-Dimethyl-3-Cyclohexenecarboxaldehyde (mixture of isomers) - Upstream Downstream Industry
| Raw Materials | Acrolein 4-Hydroxy-4-methyl-2-pentanone |
2,4-Dimethyl-3-Cyclohexenecarboxaldehyde (mixture of isomers) - Reference Information
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Overview | ligustrum lucidum contains two isomers, 2, 4-dimethyl-3-cyclohexenyl formaldehyde and 3, 5-dimethyl-3-cyclohexenyl formaldehyde, in which the specific aroma is strong, is the main source substance of the aroma produced by the Ligustrum lucidum, and the mass ratio of the plant body in nature is about 4:1. |
| Application | ligustrum lucidum is an important organic fine chemicals and intermediates, is also a kind of cyan flavor products, it has a strong fragrance and grass aroma, and its fragrance diffusion is strong, as a fragrance, fragrance, fruit and other fragrance head has a good effect, suitable for soap, cosmetics, detergents and other flavors of the deployment. |
| preparation | a method for the preparation of ligustraldehyde, comprising the following steps: 1) put 2-methyl -1,3-pentadiene (content 93%,GC) 2.04g (95% mol) and acrolein (content, GC) in the pressure resistant reaction vessel and the feeding tank respectively. 128.7g(2.18mol); 2-methyl -1, 3-pentadiene was heated to 50 °c, then acrolein was added dropwise, and the drop temperature was controlled at 60 °c, the maximum reaction pressure of the reaction vessel is 0.35MPa;2) the reactants are added dropwise, aged at 90 ℃, and sampled and analyzed regularly, 4-dimethyl -3-cyclohexenyl formaldehyde (I) and 3,5-dimethyl -3-cyclohexenyl formaldehyde (ii) two component content is stable, about 3.5h;3) after aging, cool to 40 ℃, slowly raise the temperature to 95 ℃ under -0.070 ~-0.085MPa, and remove light fractions to obtain crude fraction of ligustrum lucidum, sampling and detection of its composition: acrolein 0.65%(GC), 3.7%(GC), 72.36%(GC) (), 10.67% (II) (GC). 4) Add 150g of sodium carbonate solution with a mass percentage concentration of 10%, stir at 30 ℃ for 15min, let stand and layer, release the water layer, and then add 150g of clear water, stir at 30 ℃ for 15min, and let the water layer be separated and discharged by standing; 5) the obtained oil layer is subjected to vacuum rectification (the number of distillation column trays is about 6), with nitrogen protection, the reflux ratio was controlled to 1 ∶ 1~2, and the fraction with boiling point of 78~83 ℃/10mmHg was collected to obtain 185.4g of finished product, and the content of ligustraldehyde in the product was 99.1%(GC), the single-pass yield of rectification was 93% (mass ratio). |
| flavor and fragrance | ligustrum lucidum has a strong aroma of cyan and grass, with citrus flavor, including lemon, fresh, concentrated, sour, octyls of bergamot, as a mixture of two isomers. The main component is 2,4-dimethyl -3-cyclohexene formaldehyde (I), accounting for about 80%, strong green aroma; Another component is 3,5-dimethyl -3-cyclohexene formaldehyde (II), accounting for about 20%, its weak green aroma. Insoluble in water, soluble in ethanol and non-volatile oil. ligustrum lucidum can be widely used in cyan-type spices, a natural sense, cool and strong background, and flowers, wood and grass flavor can be very harmonious, with the guepan, citrus oil is very good for the same use. It's fresh, can be used for perfume, Dragon water; As an enhancer, can reconcile citrus, pine, herbs and wood; Also applies to the flowers, aldehyde fragrance and modern new fragrance, can be given to the natural sense; perfume, shampoo, soap, detergent flavor with fresh aroma; Can be combined with dihydrolauryl alcohol, "citral", citronella and other with innovative fragrance. It can be used in the formula of daily chemical essence, especially in the formula of soap, synthetic detergent and cosmetic essence. The effect of head fragrance is better when it is used as flower fragrance, Cyan fragrance, fruit fragrance and so on, which can increase the freshness and diffusion power of essence. Its dosage in essence should be within 2%. There are no restrictions on IRFA. Stable in most media, but turned pale yellow at pH = 9 of the soap. According to the data provided by the US IFF company, the acute toxicity data of the oral ld503.9 g/kg (rats), skin test LD50>5g/kg (rabbits). |
| preparation method | with 2-methyl -1, 3-pentadiene and acrolein as raw materials, obtained by Diels-Alder reaction at high pressure and 80-100 °c. with diacetone alcohol as raw material, first hydrogenation to methyl pentanediol, and then dehydration to methyl pentadiene, the latter and acrolein for Diene addition reaction, that is, to prepare the ligustraldehyde. |
| Use | it is in good harmony with floral, aucklandia and arborvitae, and it is very good to share with citrus oil. Its freshness can be used in perfume, across the water, to reconcile citrus, pine, herbs and wood. It is also suitable for some floral fragrance types, aldehyde fragrance types, and modern new fragrance types. Perfume, foam bath, shampoo, soap, detergent flavor with fresh aroma. for flavoring flavor |
Last Update：2024-04-09 15:16:52
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Raw Materials for 2,4-Dimethyl-3-Cyclohexenecarboxaldehyde (mixture of isomers)