Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
트리에틸시트레이트
트라이에틸시트레이트 · 트라이에틸시틀산염 · 트리에틸시트레이트 · 트리에틸시틀산염 · 2-하이드록시-1,2,3-프로판트리카르복실산,트리에틸에스테르 · 에틸시틀산 · 트라이에틸 시트레이트 · TEC
식별자 및 물리적 특성
| CAS No. | 77-93-0 |
|---|---|
| 분자식 | C12H20O7 |
| 평균 분자량 | 276.28 g/mol |
| 단동위원소 질량 | 276.12090298 g/mol |
| SMILES | CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC |
| InChIKey | DOOTYTYQINUNNV-UHFFFAOYSA-N |
| PubChem CID | 6506 |
| ChEMBL | CHEMBL464988 |
| ChEBI | CHEBI:168426 |
| EC No. | 201-070-7 |
| DTXSID | DTXSID0040701 |
| 현지명 | 트리에틸시트레이트 |
화학 및 물리적 성질
| XLogP | 0.1 |
|---|---|
| 극성 표면적 | 99.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 7 |
| 회전 가능 결합 수 | 11 |
| 무거운 원자 수 | 19 |
| 형식 전하 | 0 |
| 복잡도 | 304 |
| 물질 분류 | Other Classes -> Other Organic CompoundsWaste-water effluent contaminant |
| Polymers | Plastics -> PURPVC (soft)Plastics -> Plasticisers |
| 화장품 | Cosmetic ingredients (Triethyl Citrate) -> CIR (Cosmetic Ingredient Review)SolventPlasticiserAntioxidantDeodorant |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Triethyl citrate) -> IFRA transparency List |
| 냄새 | Fruity odor냄새 없는 |
| Plasticizers | Plasticizer |
| 맛 | Bitter taste |
| 식품 첨가물 | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT, FORMULATION AID, SEQUESTRANT, SOLVENT OR VEHICLE -> FDA Substance added to food |
| 밀도 | 1.1369 g/cu cm at 20 °CRelative density (water = 1): 1.11.138-1.1391.14 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| Viscosity | 35.2 cP at 25 °C |
| 녹는점 | -55 °C |
| 끓는 점 | 235 °C/150 mmHg (lit.) |
| 증기 밀도 | 9.7 (vs air) |
| Pour Point | -46 |
| 증기압 | 1 mm Hg ( 107 °C) |
| 굴절률 | n20/D 1.442(lit.) |
| FEMA | 3083 | TRIETHYL CITRATE |
| 인화점 | >230 °F |
| 저장 조건 | Store below +30°C. |
| 용해도 | H2O: 용해성 |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 11.57±0.29(Predicted) |
| 색상 | 투명한 |
| 생물학적 소스 | synthetic |
| 용해도 | 5.7g/100mL(25℃) |
| Merck | 14,2326 |
| JECFA Number | 629 |
| BRN | 1801199 |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 점도 조절탈취제향수가소제용제향기 |
| InChI | 1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 |
| InChIKey | DOOTYTYQINUNNV-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC |
| LogP(분배 계수) | 1.267 (est) |
| NIST | Ethyl citrate(77-93-0) |
| EPA | Triethyl citrate (77-93-0) |
화학적 성질
Triethyl citrate is a clear, viscous, odorless, and practically colorless, hygroscopic liquid.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 96.4% (1942 of 2014) of all reports.Not ClassifiedAggregated GHS information provided per 2014 reports by companies from 5 notifications to the ECHA C&L Inventory.WarningH332: Harmful if inhaled [Warning Acute toxicity, inhalation] |
|---|---|
| 규제 정보 | Chemical: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, triethyl ester1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-triethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-triethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 01-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14584Ethyl citrate: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, triethyl ester: Human health tier I assessment |
| 화재 위험 | Combustible. |
| 화재 가능성 | Combustible liquid when exposed to heat or flame. |
| 유해성 요약 | Safe when used as a flavoring agent in food[JECFA] Effects in lethal-dose studies include somnolence, ataxia, and convulsions[RTECS] An eye and respiratory tract irritant[ICSC] May cause irritationEffects in high-dose animal studies include convulsions[MSDSonline] |
| FDA 요건 | An ingredient whose use in food or food packaging is subject to a prior sanction or approval within the meaning of section 201(s)(4) of the Act is exempt from classification as a food additive. ... Substances classified as plasticizers, when migrating from food-packaging material shall include ... triethyl citrate.Substance added directly to human food affirmed as generally recognized as safe (GRAS). |
| EPA Safer Chemical | Chemical: Triethyl citrate |
| FIFRA 요건 |
용도
출처
Reported found in Morello cherry, sour cherry and red currant. Also reported found in raw cabbage and white wine.
용도
Triethyl Citrate is a sequestrant that is an oily liquid, slightly solu- ble in water. it is found in lemon drinks.
일반 설명
Triethyl citrate is a safe direct food additive.
제조 및 합성 방법
생산 방법
Triethyl citrate is prepared by the esterification of citric acid and ethanol in the presence of a catalyst.
제조 방법
By esterification of ethyl alcohol with citric acid.