Ethyl levulinate
ETHYL 4-OXOPENTANOATE · ELA · Ethyl laevulinate · FEMA 2442 · Ethyl ketovalerate · ETHYL 4-OXOVALERATE · 4-oxo-pentanoicaciethylester · Pentanoicacid,4-oxo-,ethylester
식별자 및 물리적 특성
| CAS No. | 539-88-8 |
|---|---|
| 분자식 | C7H12O3 |
| 평균 분자량 | 144.17 g/mol |
| 단동위원소 질량 | 144.07864424 g/mol |
| SMILES | CCOC(=O)CCC(C)=O |
| InChIKey | GMEONFUTDYJSNV-UHFFFAOYSA-N |
| PubChem CID | 10883 |
| ChEMBL | CHEMBL3182933 |
| ChEBI | CHEBI:169371 |
| EC No. | 208-728-2 |
| DTXSID | DTXSID8047058 |
화학 및 물리적 성질
| XLogP | 0.1 |
|---|---|
| 극성 표면적 | 43.4 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 129 |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Ethyl levulinate) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.009-1.0141.016 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | soluble in water and alcohol1 ml in 1 ml 95% alcohol (in ethanol)H2O: 자유롭게 용해됨 |
| 끓는 점 | 93.00 to 94.00 °C. @ 18.00 mm Hg93-94 °C (18 mm Hg)105 °C (24 mm Hg)93-94 °C/18 mmHg (lit.) |
| 녹는점 | < 25 °C<25 °C |
| 굴절률 | 1.420-1.425n20/D 1.422(lit.) |
| Physical Description | Solidcolourless to pale yellow liquid with apple odour |
| 증기압 | 11Pa at 25℃ |
| FEMA | 2442 | ETHYL LEVULINATE |
| 인화점 | 195 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 액체 |
| 색상 | 맑은 노란색 |
| 비중 | 1.01 |
| 냄새 | 100.00%에서. 달콤한 과일 꽃무늬 베리 녹색 파인애플 대황 |
| 향취 유형 | 과일 같은 |
| 생물학적 소스 | synthetic |
| 용해도 | 물에 용해됩니다. |
| Merck | 14,3819 |
| JECFA Number | 607 |
| BRN | 507641 |
| 유전율 | 12.0(21℃) |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 피부 컨디셔닝 - 보습제향수용제 |
| InChI | 1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3 |
| InChIKey | GMEONFUTDYJSNV-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CCC(C)=O |
| LogP(분배 계수) | 0.324 at 20℃ |
| 표면장력 | 33.25mN/m at 293.15K |
| NIST | Pentanoic acid, 4-oxo-, ethyl ester(539-88-8) |
| EPA | Pentanoic acid, 4-oxo-, ethyl ester (539-88-8) |
화학적 성질
Ethyl levulinate has an ethereal, fruity, green, sweet, pineapple, apple, rhubarb odor.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 90% (1583 of 1758) of all reports.Not ClassifiedAggregated GHS information provided per 1758 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Pentanoic acid, 4-oxo-, ethyl esterRegulation (EC) No 1831/2003 (amended)Status: Active Update: 26-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/23920Ethyl levulinate: Does not have an individual approval but may be used under an appropriate group standard |
| EPA Safer Chemical | Chemical: Ethyl levulinate |
| Hazard Classes and Categories | Not Classified |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | OI1700000 |
| 관세 코드 | 29183000 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 24/25 |
| 기존화학 물질 | KE-27630 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2 |
| 저장 분류 | 10 - Combustible liquids |
용도
출처
Reported found in white bread, roasted onion, wheat bread, cognac, malt whiskey, grape wines, cocoa, bilberry wine, Bourbon vanilla and cherimoya (Annona cheremolia Mill.).
용도
Ethyl levulinate is used to develop a preparative HPLC method to preserve wine aromas and isolates fruity characteristics of red wine aroma extracts
일반 설명
Ethyl levulinate is diluent for biodiesel fuels with high saturated fatty acid content.
제조 및 합성 방법
제조 방법
Usually obtained by direct esterification of levulinic acid with ethanol and H2SO4 in benzene or in toluene; also in the presence of HCI in ethanol; other methods starting from glucose, fructose and others are of less importance.