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Overview of 536-66-3

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4iso-propyl benzoic acid
PharmaCompass
  • Chemistry
4iso-propyl benzoic acid
Also known as: 536-66-3, Cuminic acid, Cumic acid, P-isopropylbenzoic acid, 4-(1-methylethyl)benzoic acid, 4-(propan-2-yl)benzoic acid
Molecular Formula
C10H12O2
Molecular Weight
164.2  g/mol
InChI Key
CKMXAIVXVKGGFM-UHFFFAOYSA-N
FDA UNII
6LP0WTM1JB

1 2D Structure

4iso-propyl benzoic acid

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-propan-2-ylbenzoic acid
2.1.2 InChI
InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
2.1.3 InChI Key
CKMXAIVXVKGGFM-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
6LP0WTM1JB
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 4-isopropylbenzoate

2. Cumic Acid

3. P-cumate

2.3.2 Depositor-Supplied Synonyms

1. 536-66-3

2. Cuminic Acid

3. Cumic Acid

4. P-isopropylbenzoic Acid

5. 4-(1-methylethyl)benzoic Acid

6. 4-(propan-2-yl)benzoic Acid

7. Benzoic Acid, 4-(1-methylethyl)-

8. Benzoic Acid, P-isopropyl-

9. P-cumic Acid

10. 4-isopropyl Benzoic Acid

11. P-cumate

12. 4-isopropylbenzoicacid

13. 4-isopropyl-benzoic Acid

14. Unii-6lp0wtm1jb

15. 4-propan-2-ylbenzoic Acid

16. Nsc 1907

17. Einecs 208-642-5

18. Mfcd00002564

19. 6lp0wtm1jb

20. Brn 1907514

21. Ai3-17970

22. Chebi:28122

23. Ckmxaivxvkggfm-uhfffaoysa-n

24. Benzoic Acid, P-isopropyl- (8ci)

25. 4-(methylethyl)benzoic Acid

26. F3284-7377

27. 4-isopropylbenzoic Acid, 98+%

28. Cuminsaure

29. Pubchem20027

30. P-isopropyl-benzoic Acid

31. 4iso-propyl Benzoic Acid

32. Ac1q1okl

33. 4-iso-propyl Benzoic Acid

34. Acmc-209l9a

35. Bmse000662

36. Ac1l1w0n

37. 4-09-00-01843 (beilstein Handbook Reference)

38. 4-isopropylbenzoic Acid 90%

39. Schembl105270

40. Chembl116158

41. Dtxsid6060210

42. 4-(1-methylethyl)-benzoic Acid

43. Ctk1g9796

44. Ks-00000ven

45. Nsc1907

46. 4-isopropylbenzoic Acid Tech.,gc

47. 4-isopropylbenzoic Acid, >=98%

48. Zinc151915

49. Act08166

50. Nsc-1907

51. Nsc20083

52. Anw-31820

53. Nsc-20083

54. Sbb063138

55. Stk012850

56. 4-(1-methylethyl)benzoic Acid, 9ci

57. Akos000119633

58. Ac-2685

59. Bs-3886

60. Cs-w014287

61. Mcule-7346179959

62. Rp22718

63. Rtr-037016

64. Tra0007242

65. Ncgc00341440-01

66. Aj-12707

67. Ak-47310

68. An-13708

69. Bc208085

70. Br-47310

71. Ls-37886

72. Sc-16521

73. Db-052372

74. Tl8003523

75. Tr-037016

76. Am20050172

77. Ft-0624113

78. I0169

79. St24032811

80. St50135967

81. C06578

82. M-5259

83. Ab01333219-02

84. 536i663

85. Ae-562/40242410

86. I01-0549

87. 4ia

88. Inchi=1/c10h12o2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7h,1-2h3,(h,11,12

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 164.2 g/mol
Molecular Formula C10H12O2
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass164.08373 g/mol
Monoisotopic Mass164.08373 g/mol
Topological Polar Surface Area37.3
Heavy Atom Count12
Formal Charge0
Complexity155
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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