CAS 826-55-1

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Also known as: 826-55-1, 2-methyl-2-phenylpropanoic acid, 2-methyl-2-phenylpropionic acid, Alpha,alpha-dimethylphenylacetic acid, Dimethylphenylacetic acid, Hydratropic acid, .alpha.-methyl-

Molecular Formula

C₁₀H₁₂O₂

Molecular Weight

164.20 g/mol

InChI Key

YYEROYLAYAVZNW-UHFFFAOYSA-N

FDA UNII

DR8HUH2GYK

1 2D Structure

CAS 826-55-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-2-phenylpropanoic acid

2.1.2 InChI

InChI=1S/C10H12O2/c1-10(2,9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)

2.1.3 InChI Key

YYEROYLAYAVZNW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

DR8HUH2GYK

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 826-55-1

2. 2-methyl-2-phenylpropanoic Acid

3. 2-methyl-2-phenylpropionic Acid

4. Alpha,alpha-dimethylphenylacetic Acid

5. Dimethylphenylacetic Acid

6. Hydratropic Acid, .alpha.-methyl-

7. Dr8huh2gyk

8. Mfcd00014332

9. 2-phenyl-2-methylpropionic Acid

10. 2-methyl-2-phenyl-propionic Acid

11. Nsc-28952

12. Nsc-29095

13. .alpha.,.alpha.-dimethylphenylacetic Acid

14. .alpha.,.alpha.-dimethylbenzeneacetic Acid

15. Benzeneacetic Acid,.alpha.-dimethyl-

16. Propionic Acid, 2-methyl-2-phenyl-

17. .alpha.-toluic Acid,.alpha.-dimethyl-

18. Th 4161

19. Unii-dr8huh2gyk

20. 2-methyl-2-phenylpropionicacid

21. Phenylisobuttersaure

22. Einecs 212-556-3

23. Phenylisobutyric Acid

24. Benzeneacetic Acid, .alpha.,.alpha.-dimethyl-

25. Ec 212-556-3

26. Schembl6571

27. A,a-dimethylbenzeneacetic Acid

28. Yyeroylayavznw-uhfffaoysa-

29. Dtxsid90231907

30. 2-methyl-2-phenyl Propanoic Acid

31. 2-methyl-2-phenyl- Propionic Acid

32. 2,2-dimethyl-2-phenyl-acetic Acid

33. Albb-023531

34. Nsc28952

35. Nsc29095

36. Zinc1651856

37. Ac-370

38. Nsc 28952

39. Nsc 29095

40. Alpha, Alpha-dimethylphenylacetic Acid

41. Alpha,alpha-dimethylbenzeneacetic Acid

42. Akos000121417

43. Cs-w004146

44. Alpha , Alpha -dimethylphenylacetic Acid

45. 2,2-dimethyl-2-phenylacetic Acid

46. As-10791

47. Benzeneacetic Acid, Alpha,alpha-dimethyl-

48. Sy001281

49. Db-056644

50. 2-methyl-2-phenylpropanoic Acid, Aldrichcpr

51. Am20041211

52. Ft-0622096

53. P1409

54. L10018

55. Ae-562/43450611

56. W-104168

57. Q27276560

58. Z1270387215

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂O₂
Molecular Weight	164.20 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	164.083729621 g/mol
Monoisotopic Mass	164.083729621 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	167
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1