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Bis(4-methylpentyl) Phthalate

CAT: 0572-TRC-D679208-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D679208-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
259139-51-0
Synonyms
1,2-Benzenedicarboxylic acid, bis(4-methylpentyl) ester (9CI); Bis(4-methylpentyl) phthalate;1,2-Benzenedicarboxylic acid, 1,2-bis(4-methylpentyl) ester
Hazard Statement
May damage fertility or the unborn child.
Purity
>95% (HPLC)
Smiles
CC(C)CCCOC(=O)c1ccccc1C(=O)OCCCC(C)C
Molecular Formula
C20 H30 O4
Molecular Weight
334.45
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
Additionnal Information
IUPAC name: bis(4-methylpentyl) benzene-1,2-dicarboxylate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

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 Number259139-51-0
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: 259139-51-0
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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Alternative Products

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FB59500-01Bis (4-methylpentyl) phthalate
442868Bis (4-methylpentyl) Phthalate-d4
442867-01Bis (4-methylpentyl) Phthalate discontinued
sc-503680Bis (2-methylpentyl) Phthalate
sc-503681Bis (3-methylpentyl) Phthalate
442779-01Bis (1-methylpentyl) Phthalate
442780Bis (1-methylpentyl) Phthalate-d4
442837-01Bis (3-methylpentyl) Phthalate-d4
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