邻苯二甲酸二庚酯 | 41451-28-9

• 物质功能分类: 催化剂及助剂 - 塑料橡胶助剂 - 增塑剂
• 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: 邻苯二甲酸二庚酯
• 中文别名: 邻苯二甲酸二庚酯(支链异构体类的混和物)；邻苯二甲酸二庚酯(支链异构体类的混合物)
• 英文名称: Diisoheptyl phthalate
• 英文别名: bis(5-methylhexyl) benzene-1,2-dicarboxylate
• CAS: 41451-28-9
• 化学式: C₂₂H₃₄O₄
• 分子量: 362.5
• InChiKey: RKELNIPLHQEBJO-UHFFFAOYSA-N

物化性质

• 密度：
  0.99 g/mL at 25 °C(lit.)
• 闪点：
  >230 °F
• 稳定性/保质期：
  常规情况下不会分解，也没有危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  7.4
• 重原子数：
  26
• 可旋转键数：
  14
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

ADMET

代谢

邻苯二甲酸酯首先被水解为其单酯衍生物。一旦形成，单酯衍生物可以在体内进一步水解为邻苯二甲酸或与葡萄糖醛酸结合，两者随后都可以被排出体外。单酯中的末端或倒数第二个碳原子也可以被氧化成醇，这种醇可以直接排出体外，或者首先被氧化成醛、酮或羧酸。单酯和氧化代谢物通过尿液和粪便排出体外。（A2884）

Phthalate esters are first hydrolyzed to their monoester derivative. Once formed, the monoester derivative can be further hydrolyzed in vivo to phthalic acid or conjugated to glucuronide, both of which can then be excreted. The terminal or next-to-last carbon atom in the monoester can also be oxidized to an alcohol, which can be excreted as is or first oxidized to an aldehyde, ketone, or carboxylic acid. The monoester and oxidative metabolites are excreted in the urine and faeces. (A2884)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 毒性总结

邻苯二甲酸酯类是内分泌干扰物。它们会降低胎儿睾丸的睾酮生产，并通过降低mRNA表达来减少类固醇生成基因的表达。一些邻苯二甲酸酯还被证明可以减少胰岛素样肽3（insl3）的表达，这是一种由莱迪希细胞分泌的重要激素，对胎儿发育中的阴囊韧带至关重要。动物研究显示，这些效应会干扰生殖发育，并可能导致受影响的幼崽出现多种畸形。(A2883)

Phthalate esters are endocrine disruptors. They decrease foetal testis testosterone production and reduce the expression of steroidogenic genes by decreasing mRNA expression. Some phthalates have also been shown to reduce the expression of insulin-like peptide 3 (insl3), an important hormone secreted by the Leydig cell necessary for development of the gubernacular ligament. Animal studies have shown that these effects disrupt reproductive development and can cause a number of malformations in affected young. (A2883)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 致癌物分类

对人类不具有致癌性（未被国际癌症研究机构IARC列名）。

No indication of carcinogenicity to humans (not listed by IARC).

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 健康影响

邻苯二甲酸酯类是内分泌干扰物。动物研究显示它们会干扰生殖发育，并可能导致受影响幼崽出现多种畸形，例如会阴距缩短（AGD）、隐睾、尿道下裂和生育能力下降。与邻苯二甲酸酯相关的影响组合被称为“邻苯二甲酸酯综合症”。(A2883)

Phthalate esters are endocrine disruptors. Animal studies have shown that they disrupt reproductive development and can cause a number of malformations in affected young, such as reduced anogenital distance (AGD), cryptorchidism, hypospadias, and reduced fertility. The combination of effects associated with phthalates is called 'phthalate syndrome’. (A2883)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 暴露途径

口服（L1903）；吸入（L1903）；皮肤给药（L1903）

Oral (L1903) ; inhalation (L1903) ; dermal (L1903)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 症状

邻苯二甲酸酯类是内分泌干扰物，能够引起一系列被称为“邻苯二甲酸酯综合症”的发育畸形。

Phthalate esters are endocrine disruptors and can cause a number of developmental malformations termed 'phthalate syndrome'. (A2883)

来源:Toxin and Toxin Target Database (T3DB)

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S23,S36/37
• 危险类别码：
  R62,R63

文献信息

• BITTER TASTE MODIFIERS INCLUDING SUBSTITUTED 1-BENZYL-3-(1-(ISOXAZOL-4-YLMETHYL)-1H-PYRAZOL-4-YL)IMIDAZOLIDINE-2,4-DIONES AND COMPOSITIONS THEREOF
  申请人：SENOMYX, INC.

  公开号：US20160376263A1

  公开（公告）日：2016-12-29

  The present invention includes compounds and compositions known to modify the perception of bitter taste, and combinations of said compositions and compounds with additional compositions, compounds, and products. Exemplary compositions comprise one or more of the following: cooling agents; inactive drug ingredients; active pharmaceutical ingredients; food additives or foodstuffs; flavorants, or flavor enhancers; food or beverage products; bitter compounds; sweeteners; bitterants; sour flavorants; salty flavorants; umami flavorants; plant or animal products; compounds known to be used in pet care products; compounds known to be used in personal care products; compounds known to be used in home products; pharmaceutical preparations; topical preparations; cannabis-derived or cannabis-related products; compounds known to be used in oral care products; beverages; scents, perfumes, or odorants; compounds known to be used in consumer products; silicone compounds; abrasives; surfactants; warming agents; smoking articles; fats, oils, or emulsions; and/or probiotic bacteria or supplements.

  本发明涵盖已知用于改变苦味感知的化合物和组合物，以及所述组合物和化合物与额外的组合物、化合物和产品的组合。示例组合物包括以下一种或多种：冷却剂；无活性药物成分；活性药用成分；食品添加剂或食品；调味剂或调味增强剂；食品或饮料产品；苦味化合物；甜味剂；苦味剂；酸味调味剂；咸味调味剂；鲜味调味剂；植物或动物产品；已知用于宠物护理产品中的化合物；已知用于个人护理产品中的化合物；已知用于家用产品中的化合物；制药制剂；局部制剂；大麻衍生或与大麻相关的产品；已知用于口腔护理产品中的化合物；饮料；香味、香水或除臭剂；已知用于消费品中的化合物；硅化合物；磨料；表面活性剂；发热剂；吸烟物品；脂肪、油脂或乳化剂；和/或益生菌或补充剂。
• DERIVATIVES OF 2-ETHYLIDENE NORBORNENE AND THEIR USE IN FRAGRANCE AND FLAVOR APPLICATIONS
  申请人：TAKASAGO INTERNATIONAL CORPORATION (USA)

  公开号：US20160355751A1

  公开（公告）日：2016-12-08

  Derivatives of 2-ethylidene norbornene are presented. The derivatives can be incorporated into fragrance or flavor compounds and consumer products. A method to impart, enhance or modify the odor properties of a perfuming composition or perfumed consumer product is also provided.

  提供了2-乙烯基莽环烯的衍生物。这些衍生物可以被用于香味或风味化合物以及消费者产品中。还提供了一种方法，用于赋予、增强或修改香水组合物或香水消费品的气味特性。
• [EN] FRAGRANCE MATERIAL<br/>[FR] MATIÈRE PARFUMANTE
  申请人：TAKASAGO INT CORPORATION (USA)

  公开号：WO2017214455A1

  公开（公告）日：2017-12-14

  Fragrance compounds having a unique chemical structure are provided, including esters and ethers of 3-cyclohexenyl methanol and derivatives thereof. The fragrance compounds can have multi-faceted odors. The fragrance compounds can be used alone or incorporated into a fragrance composition and/or consumer product to modify or enhance the odor of the fragrance composition and/or consumer product.

  提供具有独特化学结构的香料化合物，包括3-环己烯甲醇及其衍生物的酯和醚。这些香料化合物可以具有多方面的气味。这些香料化合物可以单独使用，也可以加入到香料组合物和/或消费品中，以改变或增强香料组合物和/或消费品的气味。
• TETRAHYDROFURAN DERIVATIVES AND USE THEREOF AS PLASTICIZERS
  申请人：BASF SE

  公开号：US20160075671A1

  公开（公告）日：2016-03-17

  The invention relates to tetrahydrofuran derivatives of general formula (I), wherein X stands for *—(C═O)—O—, *—(CH2)n-O—, or *—(CH2)n-O—(C═O)—, wherein * represents the point of bonding to the tetrahydrofuran ring and n has the value 0, 1, or 2; and R1 and R2 are selected independently of each other from among C4-C5 alkyl and C5-C6 cycloalkyl, wherein the cycloalkyl groups are unsubstituted or can be substituted by at least one C1-C10 alkyl group, a plasticizer composition that contains said tetrahydrofuran derivatives, molding masses that contain a thermoplastic polymer or an elastomer and such a tetrahydrofuran derivative. The invention further relates to a method for producing said tetrahydrofuran derivatives, and to the use of said tetrahydrofuran derivatives

  该发明涉及一般式(I)的四氢呋喃衍生物，其中X代表*—(C═O)—O—、*—(CH2)n-O—或*—(CH2)n-O—(C═O)—，其中*代表与四氢呋喃环的连接点，n的值为0、1或2；R1和R2分别从C4-C5烷基和C5-C6环烷基中独立选择，其中环烷基可以是未取代的或可以被至少一个C1-C10烷基基团取代，含有所述四氢呋喃衍生物的增塑剂组合物，含有热塑性聚合物或弹性体以及该四氢呋喃衍生物的成型物料。该发明还涉及制备所述四氢呋喃衍生物的方法，以及使用所述四氢呋喃衍生物。
• STABLE COMPOSITIONS OF THIABENDAZOLE AND IODINE-CONTAINING FUNGICIDES
  申请人：LANXESS Deutschland GmbH

  公开号：US20150051279A1

  公开（公告）日：2015-02-19

  The present invention relates to stable compositions for the fungicidal equipment of thermoplastic polymers, in particular PVC, comprising thiabendazole, at least one iodine-containing fungicide and at least one epoxide and optionally further fungicidally active compounds, and also to methods for preparing these formulations and to uses thereof for the protection of thermoplastic polymers against attack and destruction by microorganisms. Moreover, the invention relates to mold-resistant PVC materials equipped with the compositions according to the invention.

  本发明涉及用于热塑性聚合物的抗真菌设备的稳定组合物，特别是PVC，包括噻苯唑、至少一种含碘真菌剂和至少一种环氧化物，以及可选的其他具有抗真菌活性的化合物，以及制备这些配方的方法和用途，用于保护热塑性聚合物免受微生物的侵害和破坏。此外，该发明涉及配备了根据本发明的组合物的耐霉PVC材料。

表征谱图