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PBT Impurity 2

CAT: 0926-FP184416-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FP184416-02Size:25 mg
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CAS Number
210566-88-4
Molecular Formula
C36H38O13
Molecular Weight
678.69 g/mol
Controlled
No

Chemical Information

Linear PBT Trimer
CAS Number210566-88-4
PubChem CID171370731
IUPAC Name4-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxycarbonyl]benzoic acid
Molecular FormulaC36H38O13
Molecular Weight678.7
XLogP5.6
Topological Polar Surface Area189
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count25
Heavy Atom Count49
Formal Charge0
Complexity1050
SMILES
C1=CC(=CC=C1C(=O)O)C(=O)OCCCCOC(=O)C2=CC=C(C=C2)C(=O)OCCCCOC(=O)C3=CC=C(C=C3)C(=O)OCCCCO
InChI
InChI=1S/C36H38O13/c37-19-1-2-20-45-33(41)27-11-13-28(14-12-27)34(42)48-23-5-6-24-49-36(44)30-17-15-29(16-18-30)35(43)47-22-4-3-21-46-32(40)26-9-7-25(8-10-26)31(38)39/h7-18,37H,1-6,19-24H2,(H,38,39)
InChIKey
AIWZIHMYQSGKIY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Linear PBT Trimer
CAS: 210566-88-4
CID: 171370731
Formula: C36H38O13
MW: 678.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight678.7
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count25
Exact Mass678.23124126
Monoisotopic Mass678.23124126
Topological Polar Surface Area189 Ų
Heavy Atom Count49
Formal Charge0
Complexity1050
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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