Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Ethyl 3-phenylglycidate
FEMA 2454 · ETHYL PHENYLGLYCIDATE · ethyl3-phenyloxirane · β-epoxyhydrocinnamate · strawberry glycidate 2 · ethyl3-phenyloxirane-2- · Ethyl 3-phenylglycidate · ETHYL PHENYLGLYCIDATE FCC
식별자 및 물리적 특성
| CAS No. | 121-39-1 |
|---|---|
| 분자식 | C11H12O3 |
| 평균 분자량 | 192.21 g/mol |
| 단동위원소 질량 | 192.07864424 g/mol |
| SMILES | CCOC(=O)C1OC1c1ccccc1 |
| InChIKey | GOMAKLPNAAZVCJ-UHFFFAOYSA-N |
| PubChem CID | 8469 |
| ChEMBL | CHEMBL1369819 |
| ChEBI | CHEBI:173922 |
| EC No. | 204-467-3 |
| DTXSID | DTXSID8025886 |
화학 및 물리적 성질
| XLogP | 1.7 |
|---|---|
| 극성 표면적 | 38.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 209 |
| pH | ACID VALUE: NOT MORE THAN 1.0 |
| 냄새 | STRONG FRUITY ODOR SUGGESTIVE OF STRAWBERRY100.00%에서. 달콤한 딸기 베리 꽃무늬 열대의 |
| 맛 | SWEET TASTE CORRESPONDING TO FRUITY ODOR |
| 밀도 | 1.122 (NTP, 1992) - Denser than waterwill sink1.120-1.128 @ 25/25 °C1.120-1.1251.102 g/mL at 25 °C (lit.) |
| Color/Form | COLORLESS TO PALE-YELLOW LIQUID |
| 용해도 | Slightly soluble (1-10 mg/ml) (NTP, 1992)1:6 IN 70% ALCOHOL1:1 IN 80% ALCOHOLInsoluble in waterSoluble in ether, oilsSoluble (in ethanol) |
| 인화점 | greater than 200 °F (NTP, 1992)100 °C>230 °F |
| 끓는 점 | 509 to 518 °F at 760 mmHg (NTP, 1992)96 °C (0.5 mm Hg)96 °C/0.5 mmHg (lit.) |
| 녹는점 | less than 32 °F (NTP, 1992)17-18 °C |
| 굴절률 | INDEX OF REFRACTION: 1.5190-1.5230 (1.516-1.521) AT 20 °Cn20/D 1.518(lit.) |
| Physical Description | Ethyl-3-phenylglycidate appears as clear pale yellow or yellow liquid. (NTP, 1992)Colorless to pale yellow liquid with a strong fruity odor like strawberries[HSDB]Clear, Colourless to pale yellow liquidStrong fruity aroma suggestive of strawberry |
| Kovats Retention Index | 1529 |
| 증기압 | 0.12Pa at 24℃ |
| FEMA | 2454 | ETHYL 3-PHENYLGLYCIDATE |
| 저장 조건 | 2-8°C |
| 물리적 상태 | 액체 |
| 색상 | 무색~황색으로 투명함 |
| 향취 유형 | 과일 같은 |
| 생물학적 소스 | synthetic |
| 용해도 | 748.4mg/L at 24℃ |
| JECFA Number | 1576 |
| 안정성 | 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다. |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3 |
| InChIKey | GOMAKLPNAAZVCJ-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C1OC1c2ccccc2 |
| LogP(분배 계수) | 2.4 at 20℃ |
| EPA | Ethyl 3-phenylglycidate (121-39-1) |
화학적 성질
Ethyl 3-Phenylglycidate is a colorless liquid with a strawberry-like odor.It is prepared by treating ethyl cinnamatewith peracetic acid or by condensation of benzaldehyde with ethyl chloroacetate (in the aforementioned Darzens reaction, R == H).Theglycidate is used as a long-lasting fragrancematerial for creating harmonic, fruity notes in household and fine fragrances.
안전 및 규제
| GHS 분류 | WarningH317 (99.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1593 reports by companies from 6 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Chemical: Oxiranecarboxylic acid, 3-phenyl-, ethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 25-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22103Oxiranecarboxylic acid, 3-phenyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 화재 위험 | This chemical is probably combustible. (NTP, 1992) |
| 유해성 요약 | A mutagen[RTECS] No sensitization reactions in 25 human volunteers[HSDB] May polymerize in contact with catalysts or heat[CAMEO] Safe when used as a flavoring agent in food[JECFA] An irritant[MSDSonline] |
| FDA 요건 | FDA 121.1164 |
| 반응성 그룹 | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate EstersEpoxidesPolymerizable Compounds |
| Reactivity Alerts | Polymerizable |
| Reactivity Profile | Epoxides are highly reactive. They polymerize in the presence of catalysts or when heated. These polymerization reactions can be violent. Compounds in this group react with acids, bases, and oxidizing and reducing agents. They react, possibly violently with water in the presence of acid and other catalysts. |
| Air and Water Reactions | Slightly water soluble. |
| Hazard Classes and Categories | Skin Sens. 1B (99.6%) |
| 소화 | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 응급 처치 | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.INHALATION: IMMEDIATELY leave the contaminated areatake deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be usedif not available, use a level of protection greater than or equal to that advised under Protective Clothing.INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992) |
| 비화재 누출 대응 | SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992) |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992) |
| Human Toxicity Excerpts | TESTED AT 4% IN PETROLATUM, IT PRODUCED NO IRRITATION AFTER A 48-HOUR CLOSED-PATCH TEST IN 25 HUMAN SUBJECTS. A MAXIMIZATION TEST WAS CARRIED OUT ON 25 VOLUNTEERS. THE MATERIAL WAS TESTED AT A CONCENTRATION OF 4% IN PETROLATUM AND PRODUCED NO SENSITIZATION REACTIONS. |
| Non-Human Toxicity Excerpts | ETHYL PHENYLGLYCIDATE APPLIED FULL STRENGTH TO INTACT OR ABRADED RABBIT SKIN UNDER OCCLUSION WAS NOT IRRITATING. |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | MB4970000 |
| 독성 | The acute oral LD50 value in rats was reported as 2.3 ml/kg (2.0-2.6 ml/ kg) (Shelanski, 1973b). The acute dermal LD50 value in rabbits was reported as > 5 g/kg (Shelanski, 1973a). |
| 관세 코드 | 29189990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 23-24/25 |
| 저장 분류 | 10 - Combustible liquids |
| 유해 물질 데이터 | 121-39-1(Hazardous Substances Data) |
용도
출처
Apparently has not been reported to occur in nature.
용도
Ethyl 3-Phenyloxirane-2-carboxylate is used in preparation method of early-strength viscosity-breaking Polycarboxylate water reducer containing three viscosity-breaking group and used as concrete additive.
일반 설명
Clear pale yellow or yellow liquid.
제조 및 합성 방법
제조 방법
Usually prepared by the reaction of benzaldehyde and the ethyl ester of monochloracetic acid in the presence of an alkaline condensing agent; by reacting the silver salt of phenyl glycidic acid with ethyl iodide.