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フタル酸ビス(4-メチルペンチル)

Diisohexyl phthalate

HCID 8970
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基本情報

CAS
146-50-9
標準SMILES
CC(C)CCCOC(=O)c1ccccc1C(=O)OCCCC(C)C
InChIKey
ALEROMXYYSQFLX-UHFFFAOYSA-N
分子式
C20H30O4
平均分子量
334.4 g/mol
単同位体質量
334.21440944

概要

Diisohexyl phthalate is a phthalate ester. Phthalate esters are esters of phthalic acid and are mainly used as plasticizers, primarily used to soften polyvinyl chloride. They are found in a number of products, including glues, building materials, personal care products, detergents and surfactants, packaging, children's toys, paints, pharmaceuticals, food products, and textiles. Phthalates are hazardous due to their ability to act as endocrine disruptors. They are being phased out of many products in the United States and European Union due to these health concerns. (L1903)

名称と識別子

優先名称
Diisohexyl phthalate
IUPAC
bis(4-methylpentyl) benzene-1,2-dicarboxylate
現地名
フタル酸ビス(4-メチルペンチル)
英語名
Bis(4-methyl-2-pentyl)phthalate
分子式
C20H30O4
分子量
334.45

名称と別名

DIISOHEXYL PHTHALATE71850-09-4146-50-91,2-Benzenedicarboxylic acid, diisohexyl ester1,2-Benzenedicarboxylic acid, bis(4-methylpentyl) ester1,2-Benzenedicarboxylic acid diisohexyl esterdiisohexyl benzene-1,2-dicarboxylateBis(4-methylpentyl) 1,2-benzenedicarboxylateEINECS 276-090-2Phthalic acid diisohexyl esterPhthalic acid di(4-methylpentyl) esterDiisohexyl phthalic acid
名称をさらに表示
BIS(4-METHYL-2-PENTYL)PHTHALATEBis(4-methyl-1-pentyl) phthalateBis(4-Methylpentyl)phthalate SolutionPhthalic acid, bis-4-methylpentyl esterC16174690 PhthaliCacid, bis-4-methylpentyLeBis(4-methyl-1-pentyl) phthalate in isooctaneBis(4-methylpentyl) Phthalate Discontinued, see D6792081,2-Benzenedicarboxylicacid, 1,2-bis(4-methylpentyl) ester
RefChem:5878321,2-bis(4-methylpentyl) benzene-1,2-dicarboxylateDTXCID701763975DTXSID401016727276-090-2690-072-5Bis(4-methylpentyl) phthalate259139-51-0

データベース識別子

CAS
146-50-9、259139-51-0、71850-09-4
PubChem CID
8970
DTXSID
DTXSID20873995
EC Number
276-090-2、690-072-5
Nikkaji
J342.587H

物性

構造計算による物性

XLogP
6.3
極性表面積
52.6 Ų
水素結合供与体数
0
水素結合受容体数
4
回転可能結合数
12
重原子数
24
形式電荷
0
複雑度
340

物理化学的性質

沸点
341.5 · 341.5±10.0 °C(Predicted)
比重(密度)
1.01 · 1.010±0.06 g/cm3(Predicted)
屈折率
20 · n20/D 1.484-1.488
貯蔵温度
Refrigerator
溶解性
クロロホルム(微量)、メタノール(微量)
外見
油
色
無色
主な用途
環境
InChI
1S/C20H30O4/c1-15(2)9-7-13-23-19(21)17-11-5-6-12-18(17)20(22)24-14-8-10-16(3)4/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3
InChIKey
ALEROMXYYSQFLX-UHFFFAOYSA-N
SMILES
O=C(OCCCC(C)C)C1=CC=CC=C1C(OCCCC(C)C)=O

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 · 6 件

Danger

H360FD: May damage fertility; May damage the unborn child [Danger Reproductive toxicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.

Not Classified

Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

Hazard Traits - Reproductive Toxicity

Substance: Diisohexyl phthalate

Hazard Classes and Categories · 4 件

Not Classified

Reproductive toxicity - category 1B

Reproductive toxicity - Category 1B

Repr. 1B

毒性情報

Health Effects · 1 件

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)

Exposure RoutesOral (L1903) ; inhalation (L1903) ; dermal (L1903)
Toxicity Summary · 1 件

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)

Signs and SymptomsPhthalate esters are endocrine disruptors and can cause a number of developmental malformations termed 'phthalate syndrome'. (A2883)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

安全データ

wgk
WGK 3
Hazard Classifications
Repr. 1B
ストレージクラス
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

薬理情報

Metabolism/Metabolites · 1 件

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)

用途と製造

Uses · 1 件

Phthalate esters are mainly used as plasticizers, primarily used to soften polyvinyl chloride. They are found in a number of products, including glues, building materials, personal care products, detergents and surfactants, packaging, children's toys, paints, pharmaceuticals, food products, and textiles. Phthalates are used in a variety of household applications such as shower curtains, vinyl upholstery, adhesives, floor tiles, food containers and wrappers, and cleaning materials. Personal care items containing phthalates include perfume, eye shadow, moisturizer, nail polish, liquid soap, and hair spray. (L1903)

応用分野

使用Bis(4-methyl-2-pentyl)phthalate, is a phthalic acid ester (PAEs), widely used in many consumable products with potential carcinogenic properties. It is also the product of the fermentation of Streptomyces regnesis 099.

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