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フタル酸ビス(3,5,5-トリメチルヘキシル)

Bis(3,5,5-trimethylhexyl) phthalate

HCID 34277
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
14103-61-8
標準SMILES
CC(CCOC(=O)c1ccccc1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChIKey
GDJOUZYAIHWDCA-UHFFFAOYSA-N
分子式
C26H42O4
平均分子量
418.6 g/mol
単同位体質量
418.30830982

概要

Bis(3,5,5-trimethylhexyl) phthalate is a benzoate ester.

名称と識別子

優先名称
Bis(3,5,5-trimethylhexyl) phthalate
IUPAC
bis(3,5,5-trimethylhexyl) benzene-1,2-dicarboxylate
現地名
フタル酸ビス(3,5,5-トリメチルヘキシル)
英語名
Bis(3,5,5-trimethylhexyl) phthalate
分子式
C26H42O4
分子量
418.61

名称と別名

Bis(3,5,5-trimethylhexyl) phthalate14103-61-8bis(3,5,5-trimethylhexyl) benzene-1,2-dicarboxylatealpha-Dinonyl phthalateUNII-19ND350H65EINECS 237-954-419ND350H65J216.866I1,2-Benzenedicarboxylic acid, bis(3,5,5-trimethylhexyl) esterPhthalic acid di(3,5,5-trimethylhexyl) esterPHTHALIC ACID BIS(3,5,5-TRIMETHYLHEXYL) ESTERDI-3,5,5-TRIMETHYLHEXYL PHTHALATE
名称をさらに表示
フタル酸ジ(3,5,5-トリメチルヘキシル)1,2-ベンゼンジカルボン酸ビス(3,5,5-トリメチルヘキシル)フタル酸ビス(3,5,5-トリメチルヘキシル)フタル酸ビス(3,5,5トリメチルヘキシル)ビス(3,5,5-トリメチルヘキサン-1-イル)=フタラート1,2-ビス(3,5,5-トリメチルヘキシル) ベンゼン-1,2-ジカルボキシラートBis(3,5,5-trimethylhexyl)phthalatBIS(3,5,5-TRIMETHYLHEXYL) PHTHALATE FOR1,2-Benzenedicarboxylicacid, 1,2-bis(3,5,5-trimethylhexyl) ester
1-HEXANOL, 3,5,5-TRIMETHYL-, PHTHALATE (2:1)1,2-BENZENEDICARBOXYLIC ACID, 1,2-BIS(3,5,5-TRIMETHYLHEXYL) ESTERDTXSID0057889RefChem:120107DTXCID1031676237-954-4bis(3,5,5-trimethylhexyl)phthalatePHTHALIC ACID bis(3,5,5-TRI-METHYLHEXYL) ESTER

物性

構造計算による物性

XLogP
9.1
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
14
重原子数
30
形式電荷
0
複雑度
478

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

物理化学的性質

融点
-49 °C · -49 °C
沸点
235 · 235-238 °C
比重(密度)
0.97 · 0.97
蒸気圧
1 mm · 1 mm Hg ( 200 °C)
屈折率
1.48 · 1.48
闪点
220 °C · 220 °C
貯蔵温度
30 °C · Store below +30°C.
外見
clear liquid
色
Colorless to Light yellow
PH
7 · 7 (20°C in H2O)
爆発限界(explosive limit)
0.4 · 0.4-2.9% (v/v)
InChI
1S/C26H42O4/c1-19(17-25(3,4)5)13-15-29-23(27)21-11-9-10-12-22(21)24(28)30-16-14-20(2)18-26(6,7)8/h9-12,19-20H,13-18H2,1-8H3
InChIKey
GDJOUZYAIHWDCA-UHFFFAOYSA-N

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。

危険有害性情報

Regulatory Information · 2 件

Chemical: 1,2-Benzenedicarboxylic acid, bis(3,5,5-trimethylhexyl) ester

Bis(3,5,5-trimethylhexyl) phthalate: Does not have an individual approval but may be used under an appropriate group standard

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).
Toxicity DataLD50: >40000 mg/kg (Oral, Rat) (A727) LD50: >9750 mg/kg (Intraperitoneal, Mouse) (A727) LC50: >4.4 mg/L over 4 hours (Inhalation, Rat) (A727)

安全データ

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)

調製方法 · 1 件

純化方法Wash the ester with aqueous Na2CO3 then shake it with water. Ether is added to break the emulsion, and the solution is washed twice with water, and dried (CaCl2). After evaporating the ether, the residual liquid is distilled three times under reduced pressure. It is stored in a vacuum desiccator over P2O5. [Beilstein 9 IV 3183.]

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化合物ノート

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このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート

データベース識別子

CAS
14103-61-8
PubChem CID
34277
ChEBI
CHEBI:170065
UNII
19ND350H65
EC Number
237-954-4
Nikkaji
J216.866I
wgk
-
rtecs
CZ3395000
risk_code
62-63
safety_code
23-36/37
自然発火温度
305°C
ストレージクラス
10 - Combustible liquids
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