벤조일아세트산에틸에스테르
벤조일아세트산에틸에스테르 · 에틸벤조일아세테이트 · 에틸 벤조일아세테이트 · ETHYL 3-OXO-3-PHENYLPROPANOATE · FEMA 2423 · ETHYL 3-OXO-3-PHENYLPROPIONATE · BENZOYLACETIC ACID ETHYL ESTER · AKOS 92622
식별자 및 물리적 특성
| CAS No. | 94-02-0 |
|---|---|
| 분자식 | C11H12O3 |
| 평균 분자량 | 192.21 g/mol |
| 단동위원소 질량 | 192.07864424 g/mol |
| SMILES | CCOC(=O)CC(=O)c1ccccc1 |
| InChIKey | GKKZMYDNDDMXSE-UHFFFAOYSA-N |
| PubChem CID | 7170 |
| ChEMBL | CHEMBL3182719 |
| ChEBI | CHEBI:173927 |
| EC No. | 202-295-3 |
| DTXSID | DTXSID4047094 |
| 현지명 | 벤조일아세트산에틸에스테르 |
화학 및 물리적 성질
| XLogP | 1.9 |
|---|---|
| 극성 표면적 | 43.4 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 205 |
| 물질 분류 | Other Classes -> Esters, Other |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Ethyl benzoylacetate) -> IFRA transparency List |
| LogP(분배 계수) | 1.87 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.107-1.1201.11 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | insoluble in watersoluble in organic solvents, oilsmiscible at room temperature (in ethanol)알코올: 혼합 가능 |
| 끓는 점 | 265.00 to 270.00 °C. @ 760.00 mm Hg147 °C (11 mm Hg)265-270 °C (lit.) |
| 녹는점 | < 0 °C<0 °C |
| 굴절률 | 1.524-1.533n20/D 1.52(lit.) |
| Physical Description | Liquid with a pleasant odorTurns yellow from light and air[Merck Index] Colorless or yellow liquid[Alfa Aesar MSDS]colourless to light yellow liquid with a brandy-like, woody, cherry, phenolic odour |
| 증기 밀도 | 6.6 (vs air) |
| 증기압 | 1 hPa (108 °C) |
| FEMA | 2423 | ETHYL BENZOYLACETATE |
| 인화점 | 147 °F |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 가루 |
| pKa(산도 계수) | 9.85±0.23(Predicted) |
| 색상 | 갈색 |
| 냄새 | 100.00%에서. 프루티 체리 나프틸 산사나무속 커민 페놀릭 아몬드 매콤한 우디 마라스키노 체리 |
| 향취 유형 | 과일 같은 |
| 용해도 | 불용성 |
| Merck | 14,3767 |
| JECFA Number | 834 |
| BRN | 389944 |
| 유전율 | 12.8(20℃) |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 |
| InChIKey | GKKZMYDNDDMXSE-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CC(=O)c1ccccc1 |
| LogP(분배 계수) | 1.87 |
| NIST | Ethyl benzoylacetate(94-02-0) |
| EPA | Benzenepropanoic acid, .beta.-oxo-, ethyl ester (94-02-0) |
화학적 성질
Ethyl benzoylacetate has a brandy-like odor and sweet, woody, cherry, phenolic-like flavor.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 98.2% (107 of 109) of all reports.Not ClassifiedAggregated GHS information provided per 109 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Benzenepropanoic acid, .beta.-oxo-, ethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 19-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/33015Benzenepropanoic acid, .beta.-oxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Benzenepropanoic acid, .beta.-oxo-, ethyl ester: Environment tier I assessment |
| 유해성 요약 | Safe when used as a flavoring agent in food[JECFA] May cause irritation[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Not Classified |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | AF4878000 |
| 독성 | LD50 orally in Rabbit: > 5000 mg/kg |
| 관세 코드 | 29183000 |
| 안전 문구(S) | 24/25 |
| 위험 등급 | IRRITANT |
| 자연 발화 온도 | 375 °C DIN 51794 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
Ethyl benzoylacetate (Best) is used as intermediate for different organic synthesis. Product Data Sheet
일반 설명
Ethyl benzoylacetate is an ester. It undergoes microbial reduction by bakers′ yeast (Saccharomyces cerevisiae), Beauveria sulfurescens or Geotrichum candidum to afford ethyl (S)-3-hydroxy-3-phenylpropionate. It undergoes Claisen condensation reaction with malononitrile to afford 2-cyano-5-phenyl-3,5-dioxopentanonitrile which on cyclization followed by coupling with diazonium salts yields azo derivatives.
제조 및 합성 방법
제조 방법
By condensation of ethyl benzoate with ethyl acetate (via Claisen condensation) using sodium ethoxide; another method also known.