methyl 4-(tert-butyl)benzoate

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Also known as: 26537-19-9, Methyl 4-(tert-butyl)benzoate, Methyl p-tert-butylbenzoate, Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester, 4-tert-butylbenzoic acid methyl ester, Methyl 4-t-butylbenzoate

Molecular Formula

C₁₂H₁₆O₂

Molecular Weight

192.25 g/mol

InChI Key

UPIJOAFHOIWPLT-UHFFFAOYSA-N

FDA UNII

8VK4O27JMT

1 2D Structure

CAS 26537-19-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-tert-butylbenzoate

2.1.2 InChI

InChI=1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3

2.1.3 InChI Key

UPIJOAFHOIWPLT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

8VK4O27JMT

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 26537-19-9

2. Methyl 4-(tert-butyl)benzoate

3. Methyl P-tert-butylbenzoate

4. Benzoic Acid, 4-(1,1-dimethylethyl)-, Methyl Ester

5. 4-tert-butylbenzoic Acid Methyl Ester

6. Methyl 4-t-butylbenzoate

7. 8vk4o27jmt

8. Benzoic Acid, P-tert-butyl-, Methyl Ester

9. C12h16o2

10. Mfcd00008835

11. Nsc-122690

12. Methyl 4-tertbutylbenzoate

13. Unii-8vk4o27jmt

14. Einecs 247-768-5

15. Methyl P-t-butylbenzoate

16. Ai3-21414

17. Methyl-4-t-butylbenzoate

18. Ec 247-768-5

19. Methyl P-(t-butyl)-benzoate

20. Methyl4-(tert-butyl)benzoate

21. Schembl592406

22. 4-tert-butylbenzoic Acid Methyl

23. Dtxsid10885360

24. P-t-butylbenzoic Acid Methyl Ester

25. Zinc114117

26. Methyl 4-tert-butylbenzoate, 99%

27. Nsc122690

28. Akos002392957

29. 4-tert-butyl Benzoic Acid Methyl Ester

30. 4-tert-butyl-benzoic Acid Methyl Ester

31. 4-tert.-butyl Benzoic Acid Methylester

32. Cs-w015808

33. Nsc 122690

34. S12342

35. Methyl 4-t-butylbenzoate [inci]

36. Sy015066

37. Db-067641

38. Ft-0657835

39. M1693

40. P-tert-butylbenzoic Acid Methyl Ester

41. Benzoic Acid,1-dimethylethyl)-, Methyl Ester

42. Methyl 4-(1,1-dimethylethyl)benzoate

43. W-107167

44. Q27271080

45. Z19722468

46. 4-(1,1-dimethylethyl)benzoic Acid Methyl Ester

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₆O₂
Molecular Weight	192.25 g/mol
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	192.115029749 g/mol
Monoisotopic Mass	192.115029749 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	195
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

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