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Bis (2-ethylhexyl) terephthalate

CAT: 0931-T20473-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T20473-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
6422-86-2
Target
Others
Related Pathways
Others
Purity
0.9949
Bioactivity
Bis (2-ethylhexyl) terephthalate is a synthetic plasticizer for polyvinyl chloride (PVC), used in the synthesis of artificial leather films and rubber.
Smiles
O=C(OCC(CC)CCCC)C1=CC=C(C=C1)C(=O)OCC(CC)CCCC
Molecular Formula
C24H38O4
Molecular Weight
390.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Di-(2-ethylhexyl) terephthalate
CAS Number6422-86-2
PubChem CID22932
IUPAC Namebis(2-ethylhexyl) benzene-1,4-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
Complexity386
SMILES
CCCCC(CC)COC(=O)C1=CC=C(C=C1)C(=O)OCC(CC)CCCC
InChI
InChI=1S/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3
InChIKey
RWPICVVBGZBXNA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Di-(2-ethylhexyl) terephthalate
CAS: 6422-86-2
CID: 22932
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
Complexity386
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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