邻苯二甲酸丁基酯2-乙基己基酯 | 85-69-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 邻苯二甲酸丁基酯2-乙基己基酯
• 中文别名: 3,4-环氧四氢呋喃
• 英文名称: 1,2-benzenedicarboxylic acid 1-butyl 2-ethylhexyl ester
• 英文别名: 1,2-benzenedicarboxylic acid, butyl 2-ethylhexyl ester；1,2-benzenedicarboxylic acid butyl 2-ethylhexyl ester；1,2-benzenedicarboxylic acid,butyl 2-ethylhexyl ester；n-butyl 2-ethyl-n-hexyl phthalate；butyl (2-ethylhexyl) phthalate；butyl (2-ethylhexyl)phthalate；Butyl 2-ethylhexyl phthalate；1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
• CAS: 85-69-8
• 化学式: C₂₀H₃₀O₄
• 分子量: 334.456
• InChiKey: AVOLBYOSCILFLL-UHFFFAOYSA-N

物化性质

• 熔点：
  25°C
• 沸点：
  391.24°C (rough estimate)
• 密度：
  0.9930
• 颜色/状态：
  Colorless liquid
• 溶解度：
  In water, 2.16X10-2 mg/L at 25 °C (est)
• 蒸汽压力：
  2.36X10-5 mm Hg at 25 °C (est)

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  24
• 可旋转键数：
  13
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

ADMET

代谢

邻苯二甲酸酯在肠道内和吸收后迅速代谢为单酯。较低分子量酯的水解速率更快。单酯可能经历醇侧链的进一步氧化，但进一步的水解作用很小。推测二酯底物的半水解是由于自由羰基组的负电荷抑制了酶-底物复合物的形成。/邻苯二甲酸酯/

The phthalate diesters are rapidly metabolized to the monoester both in the intestine and following absorption. The rate of hydrolysis is greater for the lower molecular weight esters. The monoester may undergo further oxidation of the alcohol side chain, but further hydrolysis is minimal. Suggest that the half hydrolysis of diester substrates is due to the anionic charge of the free carbonyl group inhibiting formation of the enzyme-substrate complex. /Phthalate diesters/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 副作用

职业性肝毒素 - 第二性肝毒素：在职业环境中的毒性效应潜力是基于人类摄入或动物实验的中毒案例。

Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

毒理性

• 解毒与急救

立即进行急救：确保已经进行了充分的中毒物清洗。如果受害者停止呼吸，开始进行人工呼吸，最好使用训练过的需求阀复苏器、袋阀面罩装置或口袋面罩。如有必要，执行心肺复苏。立即用缓慢流动的水冲洗受污染的眼睛。不要催吐。如果发生呕吐，让患者前倾或置于左侧（如果可能的话，头部向下）以保持呼吸道畅通，防止吸入性肺炎。保持受害者安静，维持正常体温。寻求医疗救助。/酯类及其相关化合物/

For immediate first aid: Ensure that adequate decontamination has been carried out. If victim is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask as trained. Perform CPR if necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep victim quiet and maintain normal body temperature. Obtain medical attention. /Esters and related compounds/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 解毒与急救

基本治疗：建立专利气道。如有必要，进行吸痰。观察呼吸不足的迹象，如有必要，协助通气。通过非循环呼吸面罩以10至15升/分钟的速度给予氧气。监测肺水肿，如有必要，进行治疗……监测休克，如有必要，进行治疗……对于眼睛污染，立即用水冲洗眼睛。在运输过程中，用生理盐水连续冲洗每只眼睛……不要使用催吐剂。对于摄入，如果患者能吞咽，有强烈的咳嗽反射，并且不流口水，用水冲洗口腔，并给予5毫升/千克，最多200毫升的水进行稀释。给予活性炭……。/酯类及相关化合物/

For basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... Monitor for shock and treat if necessary ... For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... Do not use emetics. For ingestion, rinse mouth and administer 5 mL/kg up to 200 mL of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Administer activated charcoal ... . /Esters and related compounds/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 人类毒性摘录

体征和症状：由于邻苯二甲酸盐的急性口服毒性非常低，在处理过程中唯一重要的危害是由邻苯二甲酸酐可能引起的眼睛、皮肤和/或粘膜的刺激，这可能在合成邻苯二甲酸盐时发生。

/SIGNS AND SYMPTOMS/ Since phthalates ... are of very low /acute oral/ toxicity, only hazard of importance in handling ... consists of possible eye, skin and/or mucous membrane irritation from phthalic anhydride, which may occur during synthesis of phthalates. /Phthalates/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 非人类毒性摘录

实验室动物：急性暴露/一般来说，邻苯二甲酸盐的口服急性毒性随着分子量的增加而降低。/烷基邻苯二甲酸盐/

/LABORATORY ANIMALS: Acute Exposure/ Generally, the oral acute toxicity of the phthalates decreases with increasing molecular weight. /Alkyl phthalates/

来源:Hazardous Substances Data Bank (HSDB)

吸收、分配和排泄

邻苯二甲酸酯及其代谢物可轻易从肠道、腹膜腔和肺部吸收。还有证据表明，这些酯可以通过皮肤吸收。溶剂在酯的吸收、分布和消除过程中起着重要作用。/邻苯二甲酸酯/

The phthalic acid esters and/or their metabolites are readily absorbed from the intestinal tract, the intraperitoneal cavity, and the lung. There is also evidence indicating that these esters can be absorbed through the skin. The vehicle can play an important role in the absorption, distribution, and elimination of the ester. /Phthalic acid esters/

来源:Hazardous Substances Data Bank (HSDB)

吸收、分配和排泄

酞酸酯类化合物（或其代谢物）在动物和人体内能迅速分布到各个器官和组织，尤其是肝脏、肾脏和胆汁。

Absorbed esters of phthalic acid esters (or their metabolites) distribute quite rapidly to various organs and tissues both in animals and humans, especially the liver, kidney, and bile. /Phthalic acid esters/

来源:Hazardous Substances Data Bank (HSDB)

吸收、分配和排泄

邻苯二甲酸酯通过摄入、皮肤吸收和注射这三种暴露途径，可以被迅速吸收、分布、代谢和排泄。

Pharmacokinetic studies have been performed using ingestion, absorption through skin, and injection. Phthalates were readily taken up, distributed, metabolized, and excreted by all three routes of exposure. /Phthalates/

来源:Hazardous Substances Data Bank (HSDB)

安全信息

• 海关编码：
  2917349000

反应信息

• 作为产物：
  描述：

  邻苯二甲酸单丁酯 、 2-乙基己醇 生成 邻苯二甲酸丁基酯2-乙基己基酯
  参考文献：
  名称：

  VOJNOVA, SIMEONA XRISTOVA;MINCHEVA, VESELINA VLADIMIROVA;GITSOAJKA, GEORG+

  摘要：

  DOI：

文献信息

• Dicarboxylic diester, process for producing the same, and refrigerating machine lubricating oil comprising the ester
  申请人：Kawahara Yasuyuki

  公开号：US20050038283A1

  公开（公告）日：2005-02-17

  A diester represented by the formula wherein A represents a cyclohexane ring, cyclohexene ring or benzene ring, X is H or methyl group, R X and R Y are the same or different and each is C3-C18 branched-chain alkyl group, C1-C18 straight-chain alkyl group, C2-C18 straight-chain alkenyl or C3-C18 cycloalkyl, provided that when A is a benzene ring, R X and R Y are different from each other and —COOR X and —COOR Y are attached to two adjacent carbon atoms of the benzene ring, and having the following properties: 1) a total acid number of 0.05 mgKOH/g or less, 2) a sulfated ash content of 10 ppm or less, 3) a sulfur content of 20 ppm or less, 4) a phosphorus content of 20 ppm or less, 5) a peroxide value of 1.0 meq/kg or less, 6) a carbonyl value of 10 or less; 7) a volume resistivity of 1×10 11 Ω·cm or more, 8) a hydroxyl value of 3 mgKOH/g or less, and 9) a water content of 100 ppm or less, a process for preparing the same and a refrigerator lubricating oil comprising the diester.

  由以下公式表示的二酯，其中A代表环己烷环、环己烯环或苯环，X为H或甲基基团，RX和RY相同或不同，且每个均为C3-C18支链烷基基团、C1-C18直链烷基基团、C2-C18直链烯基或C3-C18环烷基，前提是当A为苯环时，RX和RY彼此不同，且—COORX和—COORY连接到苯环的两个相邻碳原子，并具有以下特性：1）总酸值为0.05 mgKOH/g或更低，2）硫酸盐灰分含量为10 ppm或更低，3）硫含量为20 ppm或更低，4）磷含量为20 ppm或更低，5）过氧化值为1.0 meq/kg或更低，6）羰基值为10或更低；7）体积电阻率为1×1011Ω·cm或更高，8）羟值为3 mgKOH/g或更低，9）水含量为100 ppm或更低，制备该二酯的方法以及包含该二酯的制冷剂润滑油。
• [EN] SURFACTANTS FOR PERSONAL CARE AND COSMETIC PRODUCTS<br/>[FR] TENSIOACTIFS POUR PRODUITS COSMÉTIQUES ET DE SOINS PERSONNELS
  申请人：ADVANSIX RESINS & CHEMICALS LLC

  公开号：WO2021183562A1

  公开（公告）日：2021-09-16

  Personal care products, such as shampoos, conditioners, hair dyes, hair removal products, cleansers, cosmetics, mascaras, and toothpastes may be formulated to include one or more surfactants, from one or more surfactant classes, such as derivatives of amino acids that have surface-active properties.

  个人护理产品，如洗发水、护发素、染发剂、脱毛产品、洁面乳、化妆品、睫毛膏和牙膏等，可能会配制含有一种或多种表面活性剂，来自一种或多种表面活性剂类别，比如具有表面活性性质的氨基酸衍生物。
• Modified silane compounds
  申请人：——

  公开号：US20040087803A1

  公开（公告）日：2004-05-06

  This invention relates to the reversible protection of hydroxy-silane functional groups by acid cleavable protecting groups. The development of reversible protecting groups greatly enhances the current utility of silanes while introducing further novel applications. For instance, reversibly protected silanes are of particular value in applications where room temperature cure and/or adhesion is of value, such as coatings, high resolution imaging, caulks, adhesives, sealents, gaskets, and silicones. Reversibly protected silanes can also be beneficially used in reticulating agents, and in sizing agents, tires, and release coatings. The incorporation of reversibly protected silanes into coating resins is of particular value. The reversibly protected silane can be incorporated into the coating resin by polymerizing a monomer containing the reversibly protected silane into the resin or by post-addition into the coating formulation. The reversibly protected silane remains protected under basic conditions, such as in a coating formulation that contains a volatile base, for instance ammonium hydroxide. However, deprotection occurs under mildly acidic conditions. Thus, as a coating formulation containing a volatile base dries the volatile base evaporates and deprotection occurs. This allows for controlled room temperature crosslinking to occur with hydroxy-functionalized polymers. The present invention more specifically discloses a modified silane compound consisting of a silane having 3 or 4 acetal moieties bonded thereto.

  本发明涉及通过酸可解保护基对羟基硅烷官能团进行可逆保护。可逆保护基的开发极大地增强了硅烷的当前实用性，同时引入了进一步的新应用。例如，可逆保护的硅烷在需要室温固化和/或粘附的应用中具有特殊价值，如涂料、高分辨率成像、密封胶、粘合剂、密封剂、垫片和硅烷。可逆保护的硅烷也可以有益地用于交联剂、浸渍剂、轮胎和脱模涂层。将可逆保护的硅烷纳入涂层树脂中具有特殊价值。可逆保护的硅烷可以通过将含有可逆保护的硅烷的单体聚合到树脂中或通过后加入涂料配方中来纳入涂层树脂中。在碱性条件下（例如含有挥发性碱的涂料配方中），可逆保护的硅烷保持受保护状态。然而，在温和酸性条件下脱保护。因此，当含有挥发性碱的涂料配方干燥时，挥发性碱蒸发并发生脱保护。这允许与羟基化聚合物发生可控的室温交联。本发明更具体地揭示了一种改性硅烷化合物，其由具有3或4个缩醛基团的硅烷组成。
• [EN] SURFACTANTS FOR USE IN PERSONAL CARE AND COSMETIC PRODUCTS<br/>[FR] TENSIOACTIFS DESTINÉS À ÊTRE UTILISÉS DANS DES PRODUITS DE SOINS PERSONNELS ET COSMÉTIQUES
  申请人：ADVANSIX RESINS & CHEMICALS LLC

  公开号：WO2021126667A1

  公开（公告）日：2021-06-24

  Personal care products, such as shampoos, conditioners, hair dyes, hair removal products, cleansers, cosmetics, mascaras, and toothpastes may be formulated to include one or more surfactants, from one or more surfactant classes, such as siloxane derivatives of amino acids that have surface-active properties.

  个人护理产品，如洗发水、护发素、染发剂、脱毛产品、洁面产品、化妆品、睫毛膏和牙膏可能会配制成包含一种或多种表面活性剂的配方，来自一种或多种表面活性剂类别，如具有表面活性性质的氨基酸的硅氧烷衍生物。
• BRANCHED AMINO ACID SURFACTANTS FOR PERSONAL CARE AND COSMETIC PRODUCTS
  申请人：AdvanSix Resins & Chemicals LLC

  公开号：US20220008305A1

  公开（公告）日：2022-01-13

  Personal care products, such as shampoos, conditioners, hair dyes, hair removal products, cleansers, cosmetics, mascaras, and toothpastes may be formulated to include one or more branched surfactants, from one or more surfactant classes, such as derivatives of amino acids that have surface-active properties.

  个人护理产品，如洗发水、护发素、染发剂、脱毛产品、清洁剂、化妆品、睫毛膏和牙膏可能会配制成含有一种或多种分支表面活性剂的配方，来自一种或多种表面活性剂类别，例如具有表面活性性质的氨基酸衍生物。

表征谱图