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Diisohexyl phthalate

HCID 8970
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Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
146-50-9
Standard SMILES
CC(C)CCCOC(=O)c1ccccc1C(=O)OCCCC(C)C
InChIKey
ALEROMXYYSQFLX-UHFFFAOYSA-N
Molecular formula
C20H30O4
Average molar mass
334.4 g/mol
Monoisotopic mass
334.21440944

Overview

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)

Names & identifiers

Preferred name
Diisohexyl phthalate
IUPAC
bis(4-methylpentyl) benzene-1,2-dicarboxylate
English name
Bis(4-methyl-2-pentyl)phthalate
Molecular formula
C20H30O4
Molecular weight
334.45

Names & synonyms

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
Show more names
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

Properties

Computed structural properties

XLogP
6.3
Topological polar surface area
52.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
12
Heavy atoms
24
Formal charge
0
Complexity
340

Physicochemical properties

Boiling point
341.5 · 341.5±10.0 °C(Predicted)
Density
1.01 · 1.010±0.06 g/cm3(Predicted)
refractive index
20 · n20/D 1.484-1.488
storage temp.
Refrigerator
solubility
Chloroform (Slightly), Methanol (Slightly)
form
Oil
color
Colourless
Major Application
environmental
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
UNSPSC Code
77101502 · 77101502
NACRES
24 · NA.24
Symbol(GHS)
8 · GHS08
Signal word
Danger
Hazard statements
360 · H360

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 6 items

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.

Hazard information

Regulatory Information · 2 items

Hazard Traits - Reproductive Toxicity

Substance: Diisohexyl phthalate

Hazard Classes and Categories · 4 items

Not Classified

Reproductive toxicity - category 1B

Reproductive toxicity - Category 1B

Repr. 1B

Toxicology

Health Effects · 1 item

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 item

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)

Chemistry & industry

Pharmacology

Metabolism/Metabolites · 1 item

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)

Uses & manufacturing

Uses · 1 item

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)

Applications

UsesBis(4-methylpentyl) 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.

UsesBis(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.

Suppliers34 total

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes

Database identifiers

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
Precautionary statements
201 · P201-P202-P280-P308+P313-P405-P501
WGK Germany
3 · WGK 3
Storage Class
6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications
1 B · Repr. 1B
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).

Safety data

wgk
WGK 3
Signal word
Danger
Symbol(GHS)
GHS08
Storage Class
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements
H360
Hazard Classifications
Repr. 1B
Precautionary statements
P201-P202-P280-P308+P313-P405-P501
江苏智芯廷科技有限公司18221391031 · [email protected]
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
梯希爱(上海)化工贸易有限公司021-61109150 · [email protected]
湖北魏氏化学试剂股份有限公司027-59102966 18717199209 · [email protected]
上海艾梯西生物科技有限公司18721763493 · [email protected]
北京海岸鸿蒙标准物质技术有限责任公司13240431552 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
卡迪亚医药科技有限公司0371-86615086 18203638366 0371-86159066 13526786601
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
南京克迪特贸易有限公司025-52164950 · [email protected]
天津阿尔塔科技有限公司022-65378550-8551 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海马氏化学科技有限公司19916721580 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
南京艾比克斯生化科技有限公司025-87193546 18652950785 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
河北贞佳新材料有限公司0319-5925599 13315915972 · [email protected]
上海新平精细化学品有限公司18221735425 · [email protected]
泰安市嘉叶生物科技有限公司15318151873;13127280945 · [email protected]
上海百舜生物科技有限公司021-37581181 · [email protected]
上海易恩化学技术有限公司400-400-1332688 18019345275 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
河南阿尔法化工有限公司0371-55055611 18137792234 · [email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
常州优瑞医药科技有限公司18168818882 · [email protected]
广东翁江化学试剂有限公司0751-2815983 13927872582 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
北京索莱宝科技有限公司17801761073 18101056239 · [email protected]