基本信息
- 标准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
- 单同位素质量
- 318.13146766
概述
structure in first source
名称与标识
- 首选名称
- Acetyl Triethyl Citrate
- IUPAC
- triethyl 2-acetyloxypropane-1,2,3-tricarboxylate
- 中文名
- 乙酰柠檬酸三乙酯
- 英文名
- Triethyl acetyl citrate
- 分子式
- C14H22O8
- 分子量
- 318.32
名称与别名
展开更多名称
数据库标识
- CAS
77-89-4- PubChem CID
- 6504
- DTXSID
DTXSID5044576- ChEMBL
CHEMBL2105928- UNII
- 5WBR36T90E
- EC Number
- 201-066-5
- Nikkaji
- J10.678J
性质
结构计算性质
- XLogP
- 0.6
- 极性表面积
- 105 Ų
- 氢键供体
- 0
- 氢键受体
- 8
- 可旋转键
- 13
- 重原子
- 22
- 形式电荷
- 0
- 复杂度
- 395
实验与物化性质
Cosmetics
Cosmetic ingredients (Acetyl Triethyl Citrate) -> CIR (Cosmetic Ingredient Review)
Plasticiser; Film forming
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]+
物理化学性质
- 熔点
- -42 °C · -42°C
- 沸点
- 228 · 228-229 °C/100 mmHg (lit.)
- 密度
- 1.136 g/mL · 1.136 g/mL at 25 °C (lit.)
- Pour Point
- -42 · -42
- 折射率
- 20 · n20/D 1.439(lit.)
- 闪点
- 230 °F · >230 °F
- 储存条件
- Inert atmosphere,Room Temperature
- 溶解度
- 1 in · Soluble 1 in 140 of water; miscible with acetone, ethanol, and propan-2-ol.
- 形态
- Liquid
- 颜色
- Colourless
- 气味 (Odor)
- odorless
- BRN
- 1804947 · 1804947
- 化妆品成分功效
- FILM FORMINGFRAGRANCEPLASTICISERPERFUMING
- 化妆品成分评估
- Triethyl acetyl citrate (77-89-4)
- 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
- 2.17 · 2.170 (est)
- CAS 数据库
- 77 · 77-89-4(CAS DataBase Reference)
- NIST化学物质信息
- 1 · 1,2,3-Propanetricarboxylic acid, 2-acetoxy-, triethyl ester(77-89-4)
- EPA化学物质信息
- 1 · 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, triethyl ester (77-89-4)
安全与法规
GHS分类
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.
危害信息
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.
安全与防护
Protective Action Criteria (PAC)
21 [mg/m3]
230 [mg/m3]
1400 [mg/m3]
毒理信息
安全数据
- wgk
- 1
- tsca
- TSCA listed
- RTECS号
- GE8225000
- 存储类别
- 10 - Combustible liquids
- 安全说明
- 23-24/25
- 海关编码
- 2918150000
毒性防护
急性毒性口服-大鼠 LD50:7000 毫克/公斤; 腹腔-小鼠 LD50: 1150 毫克/公斤
包装储运
可燃性危险特性可燃; 加热分解释放刺激烟雾
储运特性库房通风低温干燥
灭火剂干粉、泡沫、砂土、二氧化碳, 雾状水
化学与工业
用途与制造
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
应用领域
用途用作塑料的增塑剂
上下游产品信息
上游原料
试剂价格
- A0086 · 25G
- O-乙酰柠檬酸三乙酯Triethyl O-Acetylcitrate — 190元
- A0086 · 500G
- O-乙酰柠檬酸三乙酯Triethyl O-Acetylcitrate — 540元
供应商50 家
相关反应
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