O-アセチルクエン酸 トリエチル
O-アセチルクエン酸 トリエチル · 2-アセトキシプロパン-1,2,3-トリカルボン酸トリエチル · 2-アセトキシプロパン-1,2,3-トリス(カルボン酸エチル) · 3-O-アセチルクエン酸トリエチル · シトロフレックスA-2 · シトロフレックスA2 · 2-アセトキシ-1,2,3-プロパントリカルボン酸トリエチル · クエン酸アセチルトリエチル
識別子と物理属性
| CAS No. | 77-89-4 |
|---|---|
| 分子式 | C14H22O8 |
| 平均分子量 | 318.32 g/mol |
| 単同位体質量 | 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 |
| 現地名 | O-アセチルクエン酸 トリエチル |
化学・物理的性質
| XLogP | 0.6 |
|---|---|
| 極性表面積 | 105 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 8 |
| 回転可能結合数 | 13 |
| 重原子数 | 22 |
| 形式電荷 | 0 |
| 複雑度 | 395 |
| 化粧品 | Cosmetic ingredients (Acetyl Triethyl Citrate) -> CIR (Cosmetic Ingredient Review)PlasticiserFilm forming |
| 香料 | Fragrance Ingredient (Acetyl triethyl citrate) -> IFRA transparency List |
| Plasticizers | Plasticizers |
| 密度 | 1.135 @ 20°C1.136 g/mL at 25 °C (lit.) |
| 沸点 | 137 °C @760 [mm Hg]228-229 °C/100 mmHg (lit.) |
| 融点 | -40 °C-42°C |
| 蒸気圧 | 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 |
| 屈折率 | n20/D 1.439(lit.) |
| 引火点 | >230 °F |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| 溶解度 | (1/140) 水に可溶、アセトン、エタノール、プロパン-2-オールと混和。 |
| 外観・状態 | Liquid |
| 色 | 無色透明 |
| 臭い | 無臭 |
| BRN | 1804947 |
| 化粧品成分の機能 | フィルム形成香料可塑剤香料 |
| 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（分配係数） | 2.170 (est) |
| CAS データベース | 77-89-4(CAS DataBase Reference) |
| NISTの化学物質情報 | 1,2,3-Propanetricarboxylic acid, 2-acetoxy-, triethyl ester(77-89-4) |
| EPAの化学物質情報 | 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, triethyl ester (77-89-4) |
化学的特性
Acetyltriethyl citrate occurs as 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 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. |
|---|---|
| 規制情報 | 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] |
| 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） | 1 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | GE8225000 |
| 税関コード | 2918150000 |
| 化審法 | (2)-1327 |
| 消防法 | 危-4-3-III |
| 安全措置（S） | 23-24/25 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
使用
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.
一般的な説明
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.
製法・合成法
調製方法
Acetyltriethyl citrate is prepared by the esterification of citric acid with ethanol followed by acylation with acetic anhydride.