Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate
2-tert-Butylcyclohexyl acetate
CAS: 88-41-5
Molecular Formula: C12H22O2
Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate - Names and Identifiers
Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate - Physico-chemical Properties
| Molecular Formula | C12H22O2 |
| Molar Mass | 198.3 |
| Density | 0.9590 (rough estimate) |
| Boling Point | 221°C(lit.) |
| Flash Point | >194°F |
| Vapor Presure | 0.103mmHg at 25°C |
| Refractive Index | 1.4720 (estimate) |
Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | 36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. |
| WGK Germany | 1 |
| RTECS | GV8962500 |
Cyclohexanol, 2-(1,1-dimethylethyl)-, 1-acetate - Reference Information
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| properties | O-tert-butyl Cyclohexyl acetate, also known as ortho-Iris, chemical name is acetic acid 2-(1, 1-dimethylethyl) cyclohexyl Ester, English name: o-Tert-butyl cyclohexyl acetate. O-tert-butyl Cyclohexyl acetate soluble in ethanol, ethylene glycol and other organic solvents, insoluble in water. |
| Use | O-tert-butylcyclohexyl acetate is not found in nature. The appearance is colorless to light yellow transparent oily liquid or solid crystal, with fresh citrus fruit aroma like bergamot and lime, and has pine-like wood aroma, which can be used in various types of essences, especially in soap and detergent flavor. |
| Overview | O-tert-butylcyclohexyl acetate is a mixture of cis-and trans-isomers, the aroma of cis-isomer is stronger than that of trans-isomer, and the CIS-isomer of high-CIS O-tert-butyl Cyclohexyl acetate accounts for more than 90%, which can be widely used in various flavor formulas, in particular, it is preferable to use it in the fragrance of floral and aucklandiae. The preparation method is to use cyclohexanone first and sodium ethoxide to generate stable enol negative ions, and then react with tert-butyl chloride under base catalysis to obtain O-tert-butyl substituent; the O-tert-butyl substituent is hydrolyzed to remove the protecting group to obtain O-tert-butyl cyclohexanone, and the subsequent choice is very varied, for example, under p-TsOH catalysis, O-tert-butyl Cyclohexyl acetate can be obtained by reacting O-tert-butyl cyclohexanone with acetic anhydride in chloroform. The selectivity of this process is very poor, the yield is very low, and the industrialization conditions are not carried out, and the impurities in the obtained product O-tert-butyl Cyclohexyl acetate have great influence on the aroma, and the product quality requirements are not obtained. acetic acid O-tert-butyl cyclohexyl Ester has a strong floral aroma, aucklandia, apple aroma and similar Jasmine aroma and iris-like aroma, the nature is very stable, not easy to change color, it is a commonly used synthetic fragrance, which is very useful in the whole modern perfume, and can inject warm features into the flower fragrance and the wood fragrance. It is widely used in the formula of daily chemical essence such as perfume essence, cosmetic essence and soap Essence. It can be used stably in most flavor products and can be used in almost all daily flavor products, even in the bleach can play a role, can be very good with Iris, linalyl acetate, terpineyl acetate, acetate Violet Ester aroma, including perfume, cream, antiperspirant, deodorant, shampoo, soap, washing powder, dishwashing agents, liquid bleaching agents, fabric softeners, deodorant sprays, detergent powder, etc., especially for washing powder, soap, coconut water, shampoo, skin cream and cream is particularly useful, the dosage of about 10%, the dosage can be determined according to different uses, the maximum dose can reach 30%,IFRA is not limited to the regulation. O-tert-butyl Cyclohexyl acetate is one of the most important and widely used synthetic fragrances. In recent years, the demand is gradually expanding. |
| production method | phenol is condensed with isobutylene in the presence of aluminum trichloride, followed by catalytic hydrogenation of nickel rexei, the product is obtained by esterification in the presence of acetic anhydride and sodium acetate. |
| category | toxic substances |
| toxicity grade | poisoning |
| Acute toxicity | oral-rat LD50: 4600 mg/kg |
| flammability hazard characteristics | thermal decomposition of spicy and irritating smoke |
| storage and transportation characteristics | low temperature dry ventilation |
| fire extinguishing agent | water, dry powder, carbon dioxide, foam |
Last Update：2024-04-09 20:52:54
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