트리뷰틸 시틀산염
트리뷰틸시틀산염 · 트라이부틸시트레이트 · Citroflex 4 · BUTYL CITRATE · TRI-N-BUTYL CITRATE · nsc8491 · citroflex4 · Citroflex 4C
식별자 및 물리적 특성
| CAS No. | 77-94-1 |
|---|---|
| 분자식 | C18H32O7 |
| 평균 분자량 | 360.4 g/mol |
| 단동위원소 질량 | 360.21480336 g/mol |
| SMILES | CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC |
| InChIKey | ZFOZVQLOBQUTQQ-UHFFFAOYSA-N |
| PubChem CID | 6507 |
| ChEMBL | CHEMBL2107619 |
| ChEBI | CHEBI:176825 |
| EC No. | 201-071-2 |
| DTXSID | DTXSID5051442 |
| 현지명 | 트리뷰틸 시틀산염 |
화학 및 물리적 성질
| XLogP | 2.7 |
|---|---|
| 극성 표면적 | 99.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 7 |
| 회전 가능 결합 수 | 17 |
| 무거운 원자 수 | 25 |
| 형식 전하 | 0 |
| 복잡도 | 382 |
| 물질 분류 | Other Classes -> Esters, Other |
| Polymers | Plastics -> PlasticisersPlastics -> PURPVC (soft) |
| 화장품 | Cosmetic ingredients (Tributyl Citrate) -> CIR (Cosmetic Ingredient Review)Film formingSolventPlasticiser |
| Plasticizers | Plasticizer |
| 밀도 | 1.05 @25 °C1.043 g/mL at 20 °C (lit.) |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | LiquidColorless or light yellow odorless liquid[Merck Index] |
| Collision Cross Section | 202.7 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID5051442] |
| 녹는점 | ≥300 °C(lit.) |
| 끓는 점 | 234 °C (17 mmHg) |
| Pour Point | -62 |
| 굴절률 | n20/D 1.445 |
| 인화점 | 300 °C |
| 저장 조건 | Store below +30°C. |
| 용해도 | Miscible with acetone, ethanol, and vegetable oilpractically insoluble in water. |
| pKa(산도 계수) | 11.30±0.29(Predicted) |
| 물리적 상태 | 액체 |
| 색상 | 투명한 |
| 냄새 | 냄새 없는 |
| 용해도 | 불용성 |
| Merck | 14,1564 |
| BRN | 1806072 |
| 화장품 원료 기능 | 용제가소제필름 형성제 |
| InChI | 1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3 |
| InChIKey | ZFOZVQLOBQUTQQ-UHFFFAOYSA-N |
| SMILES | CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC |
| LogP(분배 계수) | 4.324 (est) |
| NIST | Butyl citrate(77-94-1) |
| EPA | 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester (77-94-1) |
화학적 성질
Tributyl citrate is a clear, odorless, practically colorless, oily liquid.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 68.4% (255 of 373) of all reports.DangerH318 (27.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)Aggregated GHS information provided per 373 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-tributyl 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-tributyl 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: 03-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/59561,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | No adverse effects observed in 6-8-week oral study of rats at doses up to 20,000 mg/kg/day[ToxPlanet: EC: CSTEE] Causes somnolence and vascular changes in intraperitoneal lethal-dose studies of mice (LD50 = 2,900 mg/kg)[RTECS] May cause irritation[Acros Organics MSDS] |
| Hazard Classes and Categories | Eye Dam. 1 (27.9%) |
| Protective Action Criteria (PAC) | 0.88 [ppm]9.7 [ppm]43 [ppm] |
| 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) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | TZ8608000 |
| 운송 번호(UN) | UN 2811 6.1/PG 2 |
| 관세 코드 | 29181500 |
| 위험 문구(R) | 25 |
| 위험 표시 | T |
| 안전 문구(S) | 26-36/37/39-45-24/25 |
| 기존화학 물질 | KE-34032 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
Tributyl Citrate, is a non-phthalate plasticizer, that can be used for the preparation of resins. It can also used for the synthesis of Acetyl Tributyl Cirate, a valuable biodegradable plasticizer of low toxicity, found in nail polish and other cosmetics.
일반 설명
Tributyl citrate is an ester of citric acid. It is used to plasticize polymers for coating solid drug dosage forms, tablets and capsules.Certified pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to pharmacopeia primary standards.
제조 및 합성 방법
생산 방법
Tributyl citrate is prepared by the esterification of citric acid with butanol.