2,3-EPOXYPROPYL NEODECANOATE, OLIGOMERIC REACTION PRODUCTS WITH TOLUENE-4-SULFONIC ACID

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Keyword(s): Persistent mobile and Toxic Substances
Molecule Category Free-form
EPA CompTox DTXSID90913317

Structure

InChI Key QBTZOZACJGWLIT-UHFFFAOYSA-N
Smiles CC(C(C)(C)C)C(C)(C)C(=O)OCC(O)COC(COCC(COC(=O)C(C)(C)C(C)C(C)(C)C)OS(=O)(=O)c1ccc(C)cc1)COC(=O)C(C)(C)C(C)C(C)(C)C
InChI
InChI=1S/C46H80O12S/c1-30-20-22-37(23-21-30)59(51,52)58-36(29-57-40(50)46(18,19)33(4)43(11,12)13)27-53-26-35(28-56-39(49)45(16,17)32(3)42(8,9)10)54-24-34(47)25-55-38(48)44(14,15)31(2)41(5,6)7/h20-23,31-36,47H,24-29H2,1-19H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H80O12S
Molecular Weight 856.54
AlogP 8.59
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 22.0
Polar Surface Area 160.96
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 98362-33-5
NORMAN SUSDAT
CONTENTS