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CAS 13335-71-2
PharmaCompass
CAS 13335-71-2
Also known as: 13335-71-2, 2,6-dimethylphenoxyacetic acid, 2-(2,6-dimethylphenoxy)acetic acid, (2,6-dimethyl-phenoxy)-acetic acid, Unii-8rvel9w5cf, 8rvel9w5cf
Molecular Formula
C10H12O3
Molecular Weight
180.203  g/mol
InChI Key
MLBCURLNKYKBEQ-UHFFFAOYSA-N
FDA UNII
8RVEL9W5CF

1 2D Structure

CAS 13335-71-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(2,6-dimethylphenoxy)acetic acid
2.1.2 InChI
InChI=1S/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)
2.1.3 InChI Key
MLBCURLNKYKBEQ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C(=CC=C1)C)OCC(=O)O
2.2 Other Identifiers
2.2.1 UNII
8RVEL9W5CF
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 13335-71-2

2. 2,6-dimethylphenoxyacetic Acid

3. 2-(2,6-dimethylphenoxy)acetic Acid

4. (2,6-dimethyl-phenoxy)-acetic Acid

5. Unii-8rvel9w5cf

6. 8rvel9w5cf

7. Acetic Acid, (2,6-dimethylphenoxy)-

8. Acetic Acid, (2,6-dimethylphenoxy)- (9ci)

9. (2,6-xylyloxy)acetic Acid

10. (2,6-xylyloxy) Acetic Acid

11. Nsc408599

12. Nsc 408599

13. Ac1q2nfz

14. Ac1q5wpm

15. Acetic Acid,6-xylyloxy)-

16. Ec 430-910-7

17. Ac1l2qp1

18. Ac1q2ng0

19. 2,6-dimethylphenoxy Acetate

20. 2,6-dimethylphenoxyaceticacid

21. Schembl830740

22. Aronis004991

23. Jsp002034

24. 2,6-dimethylphenoxy Acetic Acid

25. Acetic Acid,6-dimethylphenoxy)-

26. Ctk0h6177

27. Ks-00003xmv

28. Dtxsid50158085

29. Mlbcurlnkykbeq-uhfffaoysa-n

30. Molport-000-900-715

31. Hms3604n03

32. Zinc120508

33. Albb-013955

34. Anw-63990

35. Bbl015280

36. Mfcd00156912

37. Sbb015396

38. Stk103312

39. Akos000103357

40. Ac-1067

41. An-4950

42. Cd-1335

43. Db07634

44. Mcule-5038695383

45. Nsc-408599

46. Rp24158

47. Ks-000012n5

48. Acetic Acid, (2,6-xylyloxy)- (8ci)

49. Acetic Acid, 2-(2,6-dimethylphenoxy)-

50. Aj-11710

51. Ak-58058

52. Bas 16434996

53. Bc678564

54. Kb-18447

55. Sc-19351

56. T799

57. Ab0019635

58. Db-016290

59. Tc-064083

60. Bb 0217644

61. D4345

62. Ft-0654872

63. St45028660

64. V0049

65. V0199

66. En300-06394

67. Z-0290

68. 335d712

69. I01-1891

70. J-507518

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 180.203 g/mol
Molecular Formula C10H12O3
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass180.079 g/mol
Monoisotopic Mass180.079 g/mol
Topological Polar Surface Area46.5 A^2
Heavy Atom Count13
Formal Charge0
Complexity169
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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