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Diisohexyl phthalate

CAT: 0804-HY-135357-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-135357-01Size:50 mg
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Description
Diisohexyl phthalate is a class of dialkyl phthalate esters and a plasticizer. Diisohexyl phthalate can cause potential interference in PVC sample chromatographic analysis due to its retention time overlapping with other phthalaltes[1][2].
CAS Number
71850-09-4
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Biochemical Assay Reagents
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/diisohexyl-phthalate.html
Purity
95.94
Solubility
DMSO : 200 mg/mL (ultrasonic)
Smiles
O=C(OCCCC(C)C)C1=CC=CC=C1C(OCCCC(C)C)=O
Molecular Formula
C20H30O4
Molecular Weight
334.45
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]Medeiros AM, et al. Evaluation of skin sensitization response of dialkyl (C6-C13) phthalate esters. Contact Dermatitis. 1999 Nov;41 (5) :287-9.|[2]Ying-Sing Fung, et al. Liquid chromatographic determination of the plasticizer di (2-ethylhexyl) phthalate (DEHP) in PVC plastics. Fresenius' Journal of Analytical Chemistry. December 1994, Volume 350, Issue 12, pp 721-723.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Diisohexyl phthalate

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)

CAS Number71850-09-4
PubChem CID8970
IUPAC Namebis(4-methylpentyl) benzene-1,2-dicarboxylate
Molecular FormulaC20H30O4
Molecular Weight334.4
XLogP6.3
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Heavy Atom Count24
Formal Charge0
Complexity340
SMILES
CC(C)CCCOC(=O)C1=CC=CC=C1C(=O)OCCCC(C)C
InChI
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
Chemical Structure
2D Structure
2D structure of Diisohexyl phthalate
CAS: 71850-09-4
CID: 8970
Formula: C20H30O4
MW: 334.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight334.4
XLogP36.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Exact Mass334.21440943
Monoisotopic Mass334.21440943
Topological Polar Surface Area52.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity340
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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