Phenethyl alcohol
Phenethyl alcohol
CAS: 60-12-8
Molecular Formula: C8H10O
Phenethyl alcohol - Names and Identifiers
| Name | Phenethyl alcohol |
| Synonyms | Mellol (beta-pea) Beta-p.e.a. PHENYL ETHANOL Benzyl carbinol Benzeneethanol 2-Phenylethanol PHENYLETHANOL,2- PHENETHYL ALCOHOL Phenethyl alcohol 1-Phenyl-2-Ethanol Hydroxyethylbenzene PHENYL ETHYL ALCHOL RARECHEM AL BD 0140 Phenylethyl alcohol 2-Phenethyl alcohol PHENYL ETHYL ALCOHOL .beta.-Phenylethanol Phenyl ethyl alcohol Alcohol Feniletilico 2-Phenylethyl alcohol beta-Phenyl ethyl alcohol |
| CAS | 60-12-8 |
| EINECS | 200-456-2 |
| InChI | InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 |
| InChIKey | WRMNZCZEMHIOCP-UHFFFAOYSA-N |
Phenethyl alcohol - Physico-chemical Properties
| Molecular Formula | C8H10O |
| Molar Mass | 122.16 |
| Density | 1.020 g/mL at 20 °C (lit.) |
| Melting Point | -27 °C (lit.) |
| Boling Point | 219-221 °C/750 mmHg (lit.) |
| Flash Point | 216°F |
| JECFA Number | 987 |
| Water Solubility | 20 g/L (20 ºC) |
| Solubility | Soluble in ethanol, ether, glycerin, slightly soluble in water, slightly soluble in mineral oil |
| Vapor Presure | 1 mm Hg ( 58 °C) |
| Vapor Density | 4.21 (vs air) |
| Appearance | Colorless liquid |
| Color | Clear colorless |
| Odor | floral odor of roses |
| Merck | 14,7224 |
| BRN | 1905732 |
| pKa | 15.17±0.10(Predicted) |
| PH | 6-7 (20g/l, H2O, 20℃) |
| Storage Condition | Store below +30°C. |
| Stability | Stable. Substances to be avoided include strong acids and strong oxidizing agents. Combustible. |
| Sensitive | Sensitive to heat, light and air |
| Explosive Limit | 1.4-11.9%(V) |
| Refractive Index | n20/D 1.5317(lit.) |
| MDL | MFCD00002886 |
| Physical and Chemical Properties | Trait a colorless liquid with the aroma of a rose. melting point -25.8 ℃ boiling point 219.5~221 ℃ relative density 1.0235 refractive index 1.5179 flash point 102.2 ℃ solubility, ether, glycerol, slightly soluble in water, slightly soluble in mineral oil. |
| Use | Used in daily chemical and food flavor, widely used in the preparation of soap and cosmetic flavor |
Phenethyl alcohol - Risk and Safety
| Hazard Symbols | Xn - Harmful |
| Risk Codes | R21/22 - Harmful in contact with skin and if swallowed. R36/38 - Irritating to eyes and skin. R36 - Irritating to the eyes R22 - Harmful if swallowed |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S28 - After contact with skin, wash immediately with plenty of soap-suds. S36/37 - Wear suitable protective clothing and gloves. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. |
| UN IDs | 2810 |
| WGK Germany | 1 |
| RTECS | SG7175000 |
| TSCA | Yes |
| HS Code | 29062990 |
| Hazard Class | 6.1 |
| Packing Group | III |
| Toxicity | LD50 orally in rats: 1790 mg/kg (Jenner) |
Phenethyl alcohol - Upstream Downstream Industry
| Raw Materials | Styrene Sulfuric acid Sodium Chlorate Hydrogen Sodium hydroxide Sodium bromide |
| Downstream Products | 4-(2-Methoxyethyl)phenol |
Phenethyl alcohol - Reference
| Reference Show more | 1. Xiaoru Qi, Xu Shi, Yu Wang, et al. Determination of methanol, ethyl acetate and higher alcohols in Cabernet Sauvignon dry red wine [J]. Saccharomyces technology, 2018, 31 (3):98-101. 2. Zhang Yan, Hong Kang, Sanjiang, zangzhen et al. Effects of different extraction methods on the extraction of bitter water Rose [J]. Science and Technology of Food Industry 2018(11). 3. [IF = 5.565] Tao Su et al."Frequent food consumption is associated with reduced capsicin and salty taste sensitivity." Food Qual preferred. 2022 Mar;96:104411 4. [IF = 5.279] Xueli Pang et al."Comparison of Potent Odorants in Raw and Ripened Pu-Erh Tea Infusions Based on Odor Activity Value Calculation and Multivariate Analysis: Understanding the Role of Pile Fermentation."J Agr Food Chem. 2019;67(47):13139-13149 |
Phenethyl alcohol - Nature
Open Data Verified Data
colorless transparent liquid with rose aroma. Soluble in ethanol, propylene glycol, ether and other organic solvents, water-soluble and mineral oil.
Last Update：2024-01-02 23:10:35
Phenethyl alcohol - Preparation Method
Open Data Verified Data
phenylethyl alcohol is naturally present in rose oil, ylang oil, neroli oil, Hyacinth oil and so on, and commercially available products are mostly prepared by synthetic methods. Industrial styrene and NaBr0 reaction, and then remove HBr and cyclization, and finally by catalytic hydrogenation of phenylethyl alcohol; Or benzene and ethylene oxide in anhydrous aluminum chloride catalytic reaction of phenylethyl alcohol.
Last Update：2022-01-01 10:07:18
Phenethyl alcohol - Introduction
There is a rose scent. It can be miscible with ethanol and ether, and can be dissolved in 100ml of water after shaking for 2ml, with low toxicity, and the half dose (rat, oral) is 1790-2460mg/kg. It's irritating.
Last Update：2022-10-16 17:26:55
Phenethyl alcohol - Use
Open Data Verified Data
phenethyl alcohol is the edible flavor permitted by the hygienic standard for the use of food additives in China. Dosage according to the normal production needs, generally in the chewing gum 21~80mg/kgI candy in 12mg/kgI baked goods in 16 mg/kg; 8.3mg/kg in cold drinks.
Last Update：2022-01-01 10:07:19
Phenethyl alcohol - Safety
Open Data Verified Data
- This product has stimulatory and anesthetic effects on rats, and the acute oral LD50 of rats, mice and mice are 1700mg/kg, 800mg/kg and 400mg/kg respectively. But the United States allows for use in food, Europe at a concentration of 2 mg/kg for artificial flavors, irritation and allergy tests are negative for people.
- in glass bottles, jacket barrel or plastic barrel packaging, stored in a cool, dry, ventilated place. Sunscreen, moisture, away from fire, heat source. According to the general provisions of the storage and transportation of chemicals. Handling should be light and light unloading, to avoid damage to the package.
Last Update：2022-01-01 10:42:18
Phenethyl alcohol - Reference Information
| FEMA | 2858 | PHENETHYL ALCOHOL |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| flavorant | phenylethyl alcohol is a kind of flavorant, also known as phenylethyl alcohol, naturally occurring in orange flower oil, rose oil, leaf oil and other aromatic oils, it is widely used in various food essences and tobacco essences because of its soft, pleasant and lasting rose fragrance gas, is the preparation of rose flavor food additives, the main raw material of rose flavor, it is stable to alkali, widely used in soap flavor, it is an indispensable fragrance for blending all rose flavor series essence, because it is insoluble in water, therefore, it is often used in lotion, soap, in addition, in orange flower, zixin and other flavors are also used in the blending. Because of the good antibacterial effect of phenylethyl alcohol, can be used in eye drops solution. At present, there are three main synthetic methods: 1, which are obtained from styrene by halogenation, saponification, hydrogenation and distillation. 2. The microbial fermentation method is produced by biotransformation of yeast. 3, using calcium carbide and benzene as raw materials to prepare phenylethanol, the reaction equation is as follows: (1)CaC2 2H2O = Ca(OH)2 C2H2 (2) c6H6 C2H2 = C6H6CHCH2 (styrene) (3)C6H6CHCH2 + H2O = C6H6CH2CH2OH (phenylethyl alcohol) |
| reference quality standard | 1) color: colorless transparent liquid, no more than 4# Color code 2) aroma: rose-like aroma 3) relative density (25/25 ℃):1.017-1.020 4) refractive index (20 ° C.):1.5310-1.5340 5) solubility (25 ℃):1ml sample is fully dissolved in 2ml 50% ethanol, dissolved in 50 times the volume of distilled water as a clear solution 6) Alcohol content: 99.0% (internal chemical control ≥ 99.5%, chromatographic peak above 99.7%) 7) chloride content test: passed 8) arsenic content: ≤ 3PPM(0.0003%) 9) heavy metals: ≤ 10PPM(0.001%) in accordance with USP23 and QB/T3786-99 national food additive standards |
| assay | determined by total alcohol assay (OT-5). The amount of the acetylated oil was 1G. The equivalence factor (e) in the calculation is taken as 61.08. Or according to Gas chromatography (GT-10-4) using non-polar column method. |
| toxicity | LD50 Orly in rats: 1790 mg/kg (Janner) |
| usage limit | FEMA(mg/kg): Soft drink 1.5; Cold drink 8.3; Candy 12; Baked goods 16; pudding 0.15; Gum 21~80. Moderate limits (FDA § 172.515,2000). |
| Use | widely used in the preparation of soap and cosmetics flavor phenethyl alcohol is the food flavor permitted by China's regulations, dosage according to normal production needs. In general, 21~80mg/kg in 13 fragrant sugar; 16 mg/kg in baked food; 12 mg/kg in candy; 8.3 mg/kg in cold drinks. GB 2760-1996 provides for the permitted use of flavorants. Mainly used in the preparation of honey, bread, peach and berry flavor. The allocation of rose flower essential oil and a variety of flower flavor, such as jasmine, clove, orange flower, etc., can be used to mix almost all flower essential oil, widely used in the deployment of soap and cosmetic flavor. In addition, can also be mixed with a variety of food flavors, such as strawberry, peach, plum, melon, caramel, honey flavor, cream and other types of food flavor. used in daily chemical and food flavor, widely used in mixing soap and cosmetic flavor artificial rose oil. Fragrance blend. Organic Synthesis. |
| production method | natural products are present in rose oil, geranium oil, and orange flower oil, among others. The commercial product is a synthetic product, which is prepared by oxidizing styrene with styrene monomer. Or the role of benzene and ethylene oxide derived. 1. Oxidation of styrene method with styrene oxide in a small amount of sodium hydroxide and framework of nickel catalyst in the presence of low temperature, pressure hydrogenation obtained. 2. Ethylene oxide method in the presence of anhydrous aluminum chloride, from the Friedel-Crafts reaction with ethylene oxide. Under the catalysis of sodium bromide, sodium chlorate and sulfuric acid, Styrene was halogenated to obtain bromophenylethyl alcohol, which was cyclized with NaOH to obtain styrene oxide, and then hydrogenated under the catalysis of nickel. With benzyl chloride and sodium cyanide and the role of Benzyl Cyanide, and then sulfuric acid and ethanol treatment of ethyl phenylacetate, and then sodium metal and anhydrous ethanol reduction obtained. The α-chloroethanol reacted with Grignard reagent (C6H5MgBr) to decompose the product with sulfuric acid. Benzene and ethylene oxide in the presence of aluminum chloride, condensation. phenethyl alcohol is naturally present in ylang-ylang oil, neroli oil, rose oil, Hyacinth oil and so on, and commercially available products are mostly prepared by synthetic methods. First, benzene and aluminum trichloride were added to the reaction kettle and cooled to 6 ° C., then nitrogen gas (pressure 40kPa) was introduced, and the blower was started to circulate. The hydrogen chloride generated in the circulating gas was washed with water and then with 20% NaOH solution. Ethylene oxide, which is theoretically required for human use, is stirred at 0-5 °c and then the reaction is stirred for 1H. After completion of the reaction, the reaction mixture was placed in a tip-bottom groove, and the benzene layer was separated. After the benzene was distilled off by heating, the residual liquid was subjected to vacuum distillation, and a fraction of 110 to 120 ° C. (2.67kPa) was collected as crude phenylethanol. The crude product reacts with boric acid to form a high boiling point triborate, and 5% to 10% of non-alcoholic impurities are distilled at 0.3kPa. The remaining triboronic acid ester is decomposed with water, separated and dried, and then vacuum distilled to obtain the phenylethyl alcohol product. With styrene as raw material synthesis first 37kg styrene and 135kg water into the reaction kettle, stirring and heating to 85~90 ℃, and then evenly drop sodium bromide solution (40.5kg sodium bromide dissolved in 80kg water) and sodium chlorate/sulfuric acid solution (15kg of sodium chlorate dissolved in 30kg of water, plus 40% sulfuric acid 95kg), dropwise addition was completed within 2H, and the reaction was continued until the relative density of the lower organic layer was d420>1.430 (about 4H). After cooling and standing, the lower oily substance was released, I .e., crude bromophenylethanol, about 68.5. 70kg of crude bromophenylethanol and 77kg of a 20% NaOH solution (calculated from the saponification value of bromophenylethanol) were placed in an autoclave. The reaction was heated to 35-45 °c and stirred to 420<1.0781 (about 1H). The mixture was allowed to stand and layered, and the upper organic layer was washed once with water to obtain about 42kg of crude phenoxy ethane. By fractional distillation under reduced pressure, a fraction of 30kg, refractive index nD201.535, and relative density d16161.055 was collected at 60-65 ° C. (400-533Pa). A 60L reactor was charged with 20kg of the above-mentioned styrene oxide, 15kg of ethanol, 250g of Raney nickel and 20% G of 0.98 NaOH solution, and hydrogenated at room temperature under a pressure of to 1.96MPA until a theoretical amount of hydrogen was absorbed. The catalyst was filtered off, and the filtrate was neutralized with acid, followed by distillation and recovery of ethanol. Then the fraction of 99~99.5 ℃(1.33kPa) was fractionated to obtain about 27kg of phenethyl alcohol with refractive index of nD201.530 ~ 1.533, the relative density was 25251.018. |
| category | flammable liquid |
| toxicity grade | poisoning |
| Acute toxicity | oral-rat LD50: 1790 mg/kg |
| stimulation data | Skin-rabbits 100 mg/24 h moderate; eye-rabbit 0.75 mg/24 h severe |
| flammability hazard characteristics | flammability; Combustion stimulus smoke |
| storage and transportation characteristics | warehouse ventilation and low temperature drying |
| extinguishing agent | dry powder, foam, sand, water |
| spontaneous combustion temperature | 410°C |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 02:00:09
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Raw Materials for Phenethyl alcohol
Downstream Products for Phenethyl alcohol