아세틸구연산
아세틸트라이에틸구연산 · 아세틸구연산 · 아세틸트라이에틸시트레이트 · 트라이에틸 O-아세틸시트레이트 · ACETYL TRIETHYL CITRATE · ATEC · O-AcetyL · Triethyl 2-acetylcitrate
식별자 및 물리적 특성
| CAS No. | 77-89-4 |
|---|---|
| 분자식 | C14H22O8 |
| 평균 분자량 | 318.32 g/mol |
| 단동위원소 질량 | 318.13146766 g/mol |
| SMILES | CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC |
| InChIKey | WEAPVABOECTMGR-UHFFFAOYSA-N |
| PubChem CID | 6504 |
| ChEMBL | CHEMBL2105928 |
| EC No. | 201-066-5 |
| DTXSID | DTXSID5044576 |
| 현지명 | 아세틸구연산 |
화학 및 물리적 성질
| XLogP | 0.6 |
|---|---|
| 극성 표면적 | 105 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 8 |
| 회전 가능 결합 수 | 13 |
| 무거운 원자 수 | 22 |
| 형식 전하 | 0 |
| 복잡도 | 395 |
| 화장품 | Cosmetic ingredients (Acetyl Triethyl Citrate) -> CIR (Cosmetic Ingredient Review)PlasticiserFilm forming |
| 향료 | Fragrance Ingredient (Acetyl triethyl citrate) -> IFRA transparency List |
| Plasticizers | Plasticizers |
| 밀도 | 1.135 @ 20°C1.136 g/mL at 25 °C (lit.) |
| 끓는 점 | 137 °C @760 [mm Hg]228-229 °C/100 mmHg (lit.) |
| 녹는점 | -40 °C-42°C |
| 증기압 | 0.01 [mm Hg] @20 °C |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | Liquid |
| Collision Cross Section | 175.4 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID5044576]174.36 Ų [M+Na]+ |
| Pour Point | -42 |
| 굴절률 | n20/D 1.439(lit.) |
| 인화점 | >230 °F |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | Soluble 1 in 140 of watermiscible with acetone, ethanol, and propan-2-ol. |
| 물리적 상태 | Liquid |
| 색상 | 무색 |
| 냄새 | 냄새 없는 |
| BRN | 1804947 |
| 화장품 원료 기능 | 필름 형성제향기가소제향수 |
| InChI | 1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3 |
| InChIKey | WEAPVABOECTMGR-UHFFFAOYSA-N |
| SMILES | O=C(OCC)C(CC(OCC)=O)(CC(OCC)=O)OC(C)=O |
| LogP(분배 계수) | 2.170 (est) |
| NIST | 1,2,3-Propanetricarboxylic acid, 2-acetoxy-, triethyl ester(77-89-4) |
| EPA | 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, triethyl ester (77-89-4) |
화학적 성질
Acetyltriethyl citrate occurs as a clear, odorless, practically colorless oily liquid.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 12.9% (207 of 1604) of reports.WarningH317 (83.3%): 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 1604 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, triethyl ester1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, 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-(acetyloxy)-, 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)REACH registered substance: Triethyl O-acetylcitrate (EC: 201-066-5)1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, triethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Skin Sens. 1 (83.3%) |
| Protective Action Criteria (PAC) | 21 [mg/m3]230 [mg/m3]1400 [mg/m3] |
| 독성 요약 | Safe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | GE8225000 |
| 관세 코드 | 2918150000 |
| 안전 문구(S) | 23-24/25 |
| 기존화학 물질 | KE-00159 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
ATEC is produced by the reaction of citric acid triethyl ester with acetic acid anhydride. It is used as a solvent plasticizer for cellulose nitrate and cellulose acetate.
일반 설명
Certified pharmaceutical secondary standards for application in quality control, provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards. Triethyl 2-acetylcitrate is widely used in hydrophilic adhesives for medications and in biodegradable composition for papermaking and nonwoven production.
제조 및 합성 방법
생산 방법
Acetyltriethyl citrate is prepared by the esterification of citric acid with ethanol followed by acylation with acetic anhydride.