くえん酸トリブチル
くえん酸トリブチル · くえん酸トリ-n-ブチル · 2-ヒドロキシ-1,2,3-プロパントリカルボン酸トリブチル · シトロフレックス4 · くえん酸n-ブチル · ブチルシトラート · トリブチルシトレート · クエン酸ブチル
識別子と物理属性
| CAS No. | 77-94-1 |
|---|---|
| 分子式 | C18H32O7 |
| 平均分子量 | 360.4 g/mol |
| 単同位体質量 | 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 |
| 現地名 | くえん酸トリブチル |
化学・物理的性質
| XLogP | 2.7 |
|---|---|
| 極性表面積 | 99.1 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 7 |
| 回転可能結合数 | 17 |
| 重原子数 | 25 |
| 形式電荷 | 0 |
| 複雑度 | 382 |
| 物質分類 | Other Classes -> Esters, Other |
| Polymers | Plastics -> PlasticisersPlastics -> PURPVC (soft) |
| 化粧品 | Cosmetic ingredients (Tributyl Citrate) -> CIR (Cosmetic Ingredient Review)Film formingSolventPlasticiser |
| Plasticizers | Plasticizer |
| 密度 | 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] |
| 融点 | ≥300 °C(lit.) |
| 沸点 | 234 °C (17 mmHg) |
| Pour Point | -62 |
| 屈折率 | n20/D 1.445 |
| 引火点 | 300 °C |
| 貯蔵条件 | Store below +30°C. |
| 溶解度 | アセトン、エタノール、植物油と混和し、水にはほとんど溶けない。不溶性 |
| pKa（酸解離定数） | 11.30±0.29(Predicted) |
| 外観・状態 | 液体 |
| 色 | クリア |
| 臭い | 無臭 |
| Merck | 14,1564 |
| BRN | 1806072 |
| 化粧品成分の機能 | 溶媒可塑剤フィルム形成 |
| 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（分配係数） | 4.324 (est) |
| CAS データベース | 77-94-1(CAS DataBase Reference) |
| NISTの化学物質情報 | Butyl citrate(77-94-1) |
| EPAの化学物質情報 | 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester (77-94-1) |
化学的特性
Tributyl citrate is a clear, odorless, practically colorless, oily liquid.
安全性と法規制
| GHS 分類 | 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. |
|---|---|
| 規制情報 | 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 |
| 有害性の概要 | 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] |
| 毒性の概要 | 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 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | TZ8608000 |
| 輸送番号（UN） | UN 2811 6.1/PG 2 |
| 税関コード | 29181500 |
| 危険文句（R） | 25 |
| 化審法 | (2)-1320 |
| 消防法 | 危-4-4-III |
| 危険表示 | T |
| 安全措置（S） | 26-36/37/39-45-24/25 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
使用
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.
一般的な説明
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.
製法・合成法
調製方法
Tributyl citrate is prepared by the esterification of citric acid with butanol.