Polyoxyethylenesorbitan Monooleate (Tween 80)

Synopsis, Chemistry

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Polyoxyethylenesorbitan Monooleate (Tween 80)

Also known as: Inhibited ethylene glycol, antifreeze, Polysorbate 80 (glycol), Sorbate80, Eg coolant 1, Eg coolant 2, Eg coolant 3

Molecular Formula

C₃₂H₆₀O₁₀

Molecular Weight

604.8 g/mol

InChI Key

RGPBUVUVZKQNHD-MDZDMXLPSA-N

1 2D Structure

Polyoxyethylenesorbitan Monooleate (Tween 80)

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[3,5-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate

2.1.2 InChI

InChI=1S/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-27-29(39-22-19-34)32-28(38-21-18-33)26-31(42-32)41-23-20-35/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9+

2.1.3 InChI Key

RGPBUVUVZKQNHD-MDZDMXLPSA-N

2.1.4 Canonical SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO

2.1.5 Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Inhibited Ethylene Glycol, Antifreeze

2. Polysorbate 80 (glycol)

3. Sorbate80

4. Eg Coolant 1

5. Eg Coolant 2

6. Eg Coolant 3

7. Tween™ 80

8. Polyoxyethylene (20)

9. Inhibited Ethylene Glycol

10. Dsstox_cid_1175

11. Dsstox_rid_75992

12. Dsstox_gsid_21175

13. Schembl15879

14. Tox21_303472

15. Ncgc00257261-01

16. 2-hydroxyethyl 2-deoxy-3,5-bis-o-(2-hydroxyethyl)-6-o-{2-[(9e)-octadec-9-enoyloxy]ethyl}hexofuranoside

17. Cas-9005-65-6

2.3 Create Date

2005-11-20

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₆₀O₁₀
Molecular Weight	604.8 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	31
Exact Mass	604.41864811 g/mol
Monoisotopic Mass	604.41864811 g/mol
Topological Polar Surface Area	133 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	632
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1