O-アセチルクエン酸 トリエチル
Acetyl Triethyl Citrate
基本情報
- CAS
77-89-4- 標準SMILES
CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC- InChIKey
WEAPVABOECTMGR-UHFFFAOYSA-N- 分子式
- C14H22O8
- 平均分子量
- 318.32 g/mol
- 単同位体質量
- 318.13146766
概要
structure in first source
名称と識別子
- 優先名称
- Acetyl Triethyl Citrate
- IUPAC
- triethyl 2-acetyloxypropane-1,2,3-tricarboxylate
- 現地名
- O-アセチルクエン酸 トリエチル
- 英語名
- Triethyl acetyl citrate
- 分子式
- C14H22O8
- 分子量
- 318.32
名称と別名
77-89-4Acetyl triethyl citrateAcetyltriethyl citrate1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, triethyl esterNSC-38875WBR36T90E2-(Acetyloxy)-1,2,3-propanetricarboxylic acid, triethyl esterRefChem:552517201-066-5Triethyl 2-acetoxypropane-1,2,3-tricarboxylateTriethyl O-acetylcitrateATEC
名称をさらに表示
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A22-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O-アセチルくえん酸トリエチル1，2，3-トリエチル＝2-（アセチルオキシ）プロパン-1，2，3-トリカルボキシラートトリエチルくえん酸アセチルO-AcetyLUniplex 82Triethyl Ocitroflexa2
Citroflex A 2Triethyl 2-acetylcitrateTriethyl acetylcitrateO-Acetylcitric acid triethyl esterCitric acid, acetyl triethyl esterCITRIC ACID, TRIETHYL ESTER, ACETATENSC 3887Acetyltriethyl citrate [NF]
データベース識別子
- CAS
77-89-4- PubChem CID
- 6504
- DTXSID
DTXSID5044576- ChEMBL
CHEMBL2105928- UNII
- 5WBR36T90E
- EC Number
- 201-066-5
- Nikkaji
- J10.678J
物性
構造計算による物性
- XLogP
- 0.6
- 極性表面積
- 105 Ų
- 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
実験および物理化学的性質
Cosmetics
Cosmetic ingredients (Acetyl Triethyl Citrate) -> CIR (Cosmetic Ingredient Review)
Plasticiser; Film forming
FragrancesFragrance Ingredient (Acetyl triethyl citrate) -> IFRA transparency List
PlasticizersPlasticizers
Density1.135 @ 20°C
Boiling Point137 °C @760 [mm Hg]
Melting Point-40 °C
Vapor Pressure0.01 [mm Hg] @20 °C
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionLiquid
Collision Cross Section
175.4 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID5044576]
174.36 Ų [M+Na]+
物理化学的性質
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 12.9% (207 of 1604) of reports.
Warning
H317 (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.
危険有害性情報
Regulatory Information
Chemical: 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, triethyl ester
1,2,3-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 CategoriesSkin Sens. 1 (83.3%)
安全と保護具
Protective Action Criteria (PAC)
21 [mg/m3]
230 [mg/m3]
1400 [mg/m3]
毒性情報
Toxicity SummarySafe 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
化学と産業
用途と製造
UsesCIR ingredient: Acetyl Triethyl Citrate
U.S. Production2023: 50,000 - <250,000 lb
Industry UsesPlasticizer
Household ProductsInformation on 1 consumer products that contain Acetyl Triethyl Citrate in the following categories is provided:
Use Classification
Fragrance Ingredients
Cosmetics -> Plasticiser; Film forming
General Manufacturing Information
Plastics Material and Resin Manufacturing
1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, 1,2,3-triethyl ester: ACTIVE
応用分野
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.
調製方法
Acetyltriethyl citrate is prepared by the esterification of citric acid with ethanol followed by acylation with acetic anhydride.
上流・下流製品情報
上流原料
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…