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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: 94-86-0, Propenylguaethol, 2-ethoxy-5-(1-propenyl)phenol, Propenyl guaethol, Isosafroeugenol, 2-ethoxy-5-propenylphenol

Molecular Formula

C₁₁H₁₄O₂

Molecular Weight

178.23 g/mol

InChI Key

RADIRXJQODWKGQ-HWKANZROSA-N

FDA UNII

JP95W81L3F

1 2D Structure

Propenylguaethol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-ethoxy-5-[(E)-prop-1-enyl]phenol

2.1.2 InChI

InChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3/b5-3+

2.1.3 InChI Key

RADIRXJQODWKGQ-HWKANZROSA-N

2.1.4 Canonical SMILES

CCOC1=C(C=C(C=C1)C=CC)O

2.1.5 Isomeric SMILES

CCOC1=C(C=C(C=C1)/C=C/C)O

2.2 Other Identifiers

2.2.1 UNII

JP95W81L3F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 94-86-0

2. Propenylguaethol

3. 2-ethoxy-5-(1-propenyl)phenol

4. Propenyl Guaethol

5. Isosafroeugenol

6. 2-ethoxy-5-propenylphenol

7. 6-ethoxy-m-anol

8. Trans-2-ethoxy-5-(1-propenyl)phenol

9. 2-ethoxy-5-prop-1-enylphenol

10. Hydroxy Methyl Anethol

11. 5-propenylguaethol

12. Hydroxymethyl Anethole

13. 63477-41-8

14. Fema No. 2922

15. 2-ethoxy-5-(prop-1-en-1-yl)phenol

16. Phenol, 2-ethoxy-5-propenyl-

17. 2-ethoxy-5-[(e)-prop-1-enyl]phenol

18. 1-ethoxy-2-hydroxy-4-propenylbenzene

19. Propenylguaethol [fcc]

20. 2-ethoxy-5-[(1e)-prop-1-en-1-yl]phenol

21. Propenyl Guaethol [ii]

22. Propenylguaethol [fhfi]

23. 2-ethoxy-5-propenyl-phenol

24. Jp95w81l3f

25. Nsc-5194

26. Nsc 5194

27. Unii-jp95w81l3f

28. Propenylguaetol

29. Isosafroeugenole

30. Iso Safroeugenol

31. Propenylguaethole

32. Nsc5194

33. Wln: 2u1r Cq Do2

34. Dtxsid7047726

35. Fema 2922

36. Chebi:173836

37. Bbl018765

38. Mfcd00009283

39. Stl195347

40. Zinc12410579

41. Akos015838841

42. 2-ethoxy-5-(1-propenyl)phenol, 9ci

43. As-9932

44. Ccg-357198

45. Cs-w017326

46. (e)-2-ethoxy-5-(prop-1-enyl)phenol

47. 2-ethoxy-5-[(1e)-1-propenyl]phenol

48. Propenyl Guaethol, >=99%, Fcc, Fg

49. 2-ethoxy-5-[(e)-prop-1-enyl]-phenol

50. (e)-2-ethoxy-5-(prop-1-en-1-yl)phenol

51. 1-ethoxy-2-hydroxy-4-(1-propenyl)benzene

52. E0804

53. Trans-2-ethoxy-5-(1-propenyl)phenol, 97%

54. D77808

55. A845117

56. W-100180

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₄O₂
Molecular Weight	178.23 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	178.099379685 g/mol
Monoisotopic Mass	178.099379685 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	166
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

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Propenylguaethol

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