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CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

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1 USDMF

DIGITAL CONTENT

1 DATA COMPILATION #PharmaFlow

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1 DATA COMPILATION #PharmaFlow

Synopsis

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Chemistry

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Also known as: 5353-25-3, 2-[(z)-9-octadecenyloxy]ethanol, Emulphor on-870, Brij 98, Oleth-20, Oleth-23

Molecular Formula

C₂₀H₄₀O₂

Molecular Weight

312.5 g/mol

InChI Key

KWVPFECTOKLOBL-KTKRTIGZSA-N

1 2D Structure

Emulphor

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(Z)-octadec-9-enoxy]ethanol

2.1.2 InChI

InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-

2.1.3 InChI Key

KWVPFECTOKLOBL-KTKRTIGZSA-N

2.1.4 Canonical SMILES

CCCCCCCCC=CCCCCCCCCOCCO

2.1.5 Isomeric SMILES

CCCCCCCC/C=C\CCCCCCCCOCCO

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Brij 92

2. Brij 96

3. Brij 97

4. Brij 98

5. Brij 99

6. El620

7. Emulgin Ro-40

8. Peg 20 Oleyl Ether

9. Polyethylene Glycol Oleyl Ether

10. Polyoxyethylated Vegetable Oil

11. Volpo 20

2.2.2 Depositor-Supplied Synonyms

1. 5353-25-3

2. 2-[(z)-9-octadecenyloxy]ethanol

3. Emulphor On-870

4. Brij 98

5. Oleth-20

6. Oleth-23

7. Oleth-10

8. El-620

9. Polyoxyethylene (6) Oleyl Ether

10. 2-(9-octadecenyloxy)ethanol (z)

11. Ethanol, 2-(9-octadecenyloxy)-, (z)-

12. Dsstox_cid_7714

13. Brij97

14. Dsstox_rid_78547

15. Dsstox_gsid_27714

16. 2-cis-9-octadecenyloxyethanol

17. Schembl285467

18. Qspl 139

19. Chembl3183983

20. Polyoxyethylene (20) Oleylether

21. Dtxsid30858839

22. Tox21_200128

23. Zinc72186740

24. Poly(oxy-1,2-ethanediyl), .alpha.-(9z)-9-octadecenyl-.omega.-hydroxy-

25. 2-[(9z)-9-octadecenyloxy]ethanol #

26. 2-[(z)-9-octadecen-1-yl)oxyethanol

27. 2-[(9z)-9-octadecen-1-yloxy]ethanol

28. Ethanol, 2-(9-octadecenyloxy)-,(z)-

29. Ncgc00248533-01

30. Ncgc00257682-01

31. As-83051

32. Cas-9004-98-2

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₄₀O₂
Molecular Weight	312.5 g/mol
XLogP3	7.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	18
Exact Mass	312.302830514 g/mol
Monoisotopic Mass	312.302830514 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	214
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1