Also known as: 536-66-3, Cumic acid, Cuminic acid, P-isopropylbenzoic acid, 4-(1-methylethyl)benzoic acid, P-cumic acid

Molecular Formula

C₁₀H₁₂O₂

Molecular Weight

164.20 g/mol

InChI Key

CKMXAIVXVKGGFM-UHFFFAOYSA-N

FDA UNII

6LP0WTM1JB

4-isopropylbenzoic acid is a natural product found in Libocedrus yateensis, Bridelia retusa, and other organisms with data available.

1 2D Structure

2D Structure

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. Cumic Acid

3. Cuminic Acid

4. P-isopropylbenzoic Acid

5. 4-(1-methylethyl)benzoic Acid

6. P-cumic Acid

7. Benzoic Acid, 4-(1-methylethyl)-

8. 4-(propan-2-yl)benzoic Acid

9. Benzoic Acid, P-isopropyl-

10. 4-isopropyl Benzoic Acid

11. 4-isopropylbenzoicacid

12. 4-propan-2-ylbenzoic Acid

13. 4-isopropyl-benzoic Acid

14. Mfcd00002564

15. 6lp0wtm1jb

16. Chebi:28122

17. Nsc-1907

18. Nsc 1907

19. Einecs 208-642-5

20. Unii-6lp0wtm1jb

21. Brn 1907514

22. Cuminsaure

23. Ai3-17970

24. 4ia

25. P-isopropyl-benzoic Acid

26. 4iso-propyl Benzoic Acid

27. Cumic Acid [mi]

28. 4-iso-propyl Benzoic Acid

29. Bmse000662

30. 4-09-00-01843 (beilstein Handbook Reference)

31. Schembl105270

32. Chembl116158

33. F3284-7377

34. Dtxsid6060210

35. 4-(1-methylethyl)-benzoic Acid

36. Nsc1907

37. 4-isopropylbenzoic Acid Tech.,gc

38. 4-isopropylbenzoic Acid, >=98%

39. Zinc151915

40. Act08166

41. Benzoic Acid, P-isopropyl- (8ci)

42. Nsc20083

43. Ck2213

44. Nsc-20083

45. Stk012850

46. 4-(1-methylethyl)benzoic Acid, 9ci

47. Akos000119633

48. Ac-2685

49. Bs-3886

50. Cs-w014287

51. Hy-w013571

52. Ncgc00341440-01

53. Db-052372

54. Am20050172

55. Ft-0624113

56. I0169

57. C06578

58. Ab01333219-02

59. 536i663

60. A829718

61. Ae-562/40242410

62. Q1143809

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂O₂
Molecular Weight	164.20 g/mol
XLogP3	3.4
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	155
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

CAS 536-66-3

CAS 536-66-3

CHEMISTRY

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