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DI-N-OCTYL PHTHALATE

CAT: 0127-BUP16971-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP16971-01Size:25 mg
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CAS Number
117-84-0
Purity
=98%
Smiles
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC

Chemical Information

di-N-Octyl Phthalate

Di-n-octyl phthalate is a phthalate ester and a diester.

CAS Number117-84-0
PubChem CID8346
IUPAC Namedioctyl benzene-1,2-dicarboxylate
Molecular FormulaC24H38O4
Molecular Weight390.6
XLogP9.1
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count18
Heavy Atom Count28
Formal Charge0
Complexity369
SMILES
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
InChI
InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChIKey
MQIUGAXCHLFZKX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of di-N-Octyl Phthalate
CAS: 117-84-0
CID: 8346
Formula: C24H38O4
MW: 390.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.6
XLogP39.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count18
Exact Mass390.27700969
Monoisotopic Mass390.27700969
Topological Polar Surface Area52.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity369
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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