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Bis (2-Butoxyethyl) Phthalate

CAT: 0127-OR1023554-01Size: 1 gDry Ice: NoHazardous: No
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CAS Number
117-83-9
Synonyms
Bis (2-butoxyethyl) benzene-1,2-dicarboxylate
Purity
99%
Smiles
CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC

Chemical Information

Bis(2-butoxyethyl) phthalate

Bis(2-butoxyethyl)phthalate is a phthalate ester obtained by the formal condensation of both the carboxy groups of phthalic acid with two molecules of 2-butoxyethanol. It has a role as a xenobiotic. It is a phthalate ester and a diester. It is functionally related to a 2-butoxyethanol.

CAS Number117-83-9
PubChem CID8345
IUPAC Namebis(2-butoxyethyl) benzene-1,2-dicarboxylate
Molecular FormulaC20H30O6
Molecular Weight366.4
XLogP4.4
Topological Polar Surface Area71.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Heavy Atom Count26
Formal Charge0
Complexity348
SMILES
CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC
InChI
InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3
InChIKey
CMCJNODIWQEOAI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bis(2-butoxyethyl) phthalate
CAS: 117-83-9
CID: 8345
Formula: C20H30O6
MW: 366.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.4
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Exact Mass366.20423867
Monoisotopic Mass366.20423867
Topological Polar Surface Area71.1 Ų
Heavy Atom Count26
Formal Charge0
Complexity348
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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