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Butyl 2-ethylhexyl phthalate

CAT: 0804-HY-W775024Size: 1 EachDry Ice: NoHazardous: No
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Description
Butyl 2-ethylhexyl phthalate is isolated from Parthenium hysterophorus flower[1].
CAS Number
85-69-8
UNSPSC
12352005
Target
Others
Related Pathways
Others
Field of Research
Others
Smiles
O=C(C1=C(C(OCC(CCCC)CC)=O)C=CC=C1)OCCCC
Molecular Formula
C20H30O4
Molecular Weight
334.45
References & Citations
[1]Ahmed M, et al. Antioxidant, insecticidal activity and chemical profiling of flower's extract of Parthenium weed (Parthenium hysterophorus L.) . PLoS One. 2024 Jun 7;19 (6) :e0296321.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

2-Ethylhexyl butyl phthalate

Butyl 2-ethylhexyl phthalate is a benzoate ester.

CAS Number85-69-8
PubChem CID6818
IUPAC Name1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
Molecular FormulaC20H30O4
Molecular Weight334.4
XLogP5.6
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count13
Heavy Atom Count24
Formal Charge0
Complexity367
SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCCCC
InChI
InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3
InChIKey
AVOLBYOSCILFLL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Ethylhexyl butyl phthalate
CAS: 85-69-8
CID: 6818
Formula: C20H30O4
MW: 334.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight334.4
XLogP35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count13
Exact Mass334.21440943
Monoisotopic Mass334.21440943
Topological Polar Surface Area52.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity367
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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