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Bis (2-ethylhexyl) Phthalate

CAT: 1407-AB1739Size: 0.1 mLDry Ice: NoHazardous: No
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CAT#:1407-AB1739Size:0.1 mL
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CAS Number
117-81-7
Purity
98% (HPLC)
Molecular Formula
C24H38O4
Molecular Weight
390.56

Chemical Information

Di(2-ethylhexyl) phthalate

Di(2-ethylhexyl)phthalate (DEHP) can cause cancer according to an independent committee of scientific and health experts. It can cause developmental toxicity and male reproductive toxicity according to NIOSH and the FDA.

CAS Number117-81-7
PubChem CID8343
IUPAC Namebis(2-ethylhexyl) benzene-1,2-dicarboxylate
Molecular FormulaC24H38O4
Molecular Weight390.6
XLogP7.4
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count16
Heavy Atom Count28
Formal Charge0
Complexity394
SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
InChI
InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
InChIKey
BJQHLKABXJIVAM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Di(2-ethylhexyl) phthalate
CAS: 117-81-7
CID: 8343
Formula: C24H38O4
MW: 390.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.6
XLogP37.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count16
Exact Mass390.27700969
Monoisotopic Mass390.27700969
Topological Polar Surface Area52.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity394
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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