CAS 38861-78-8

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1 End Use APIs
25 Related Intermediates

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Also known as: 38861-78-8, 4-isobutylacetophenone, 1-(4-isobutylphenyl)ethanone, P-iso-butylacetophenone, 1-[4-(2-methylpropyl)phenyl]ethanone, P-isobutylacetophenone

Molecular Formula

C₁₂H₁₆O

Molecular Weight

176.25 g/mol

InChI Key

KEAGRYYGYWZVPC-UHFFFAOYSA-N

FDA UNII

AML715RD20

1 2D Structure

CAS 38861-78-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-(2-methylpropyl)phenyl]ethanone

2.1.2 InChI

InChI=1S/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3

2.1.3 InChI Key

KEAGRYYGYWZVPC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CC1=CC=C(C=C1)C(=O)C

2.2 Other Identifiers

2.2.1 UNII

AML715RD20

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-isobutylacetophenone

2.3.2 Depositor-Supplied Synonyms

1. 38861-78-8

2. 4-isobutylacetophenone

3. 1-(4-isobutylphenyl)ethanone

4. P-iso-butylacetophenone

5. 1-[4-(2-methylpropyl)phenyl]ethanone

6. P-isobutylacetophenone

7. Ethanone, 1-[4-(2-methylpropyl)phenyl]-

8. 1-[4-(2-methylpropyl)phenyl]ethan-1-one

9. 4'-(2-methylpropyl)acetophenone

10. Acetophenone, 4-isobutyl-

11. Mfcd00027393

12. Ibuprofen Related Compound C

13. Ethanone, 1-(4-(2-methylpropyl)phenyl)-

14. Aml715rd20

15. Nsc-173015

16. 1-(4-isobutylphenyl)ethan-1-one

17. 1-(4-(2-methylpropyl)phenyl)ethan-1-one

18. 1-(4-(2-methylpropyl)phenyl)ethanone

19. 1-acetyl-4-isobutylbenzene

20. Unii-aml715rd20

21. Einecs 254-159-8

22. Ibuprofen Impurity E

23. Nsc 173015

24. 4-iso-butylacetophenone

25. P-acetylisobutylbenzene

26. Schembl585471

27. Dtxsid6068147

28. 1-(4-isobutyl-phenyl)-ethanone

29. 1-(4-isobutylphenyl)ethanone #

30. 4\'-(2-methylpropyl)acetophenone

31. Str06927

32. Zinc1697860

33. Nsc173015

34. Stl194156

35. P-isobutylphenyl Methyl Ketone

36. Akos000120632

37. 4-(2-methylpropyl)acetophenone

38. Ps-4197

39. Ibuprofen Impurity E [ep Impurity]

40. Db-018599

41. I0417

42. En300-20906

43. Ibuprofen Related Compound C [usp-rs]

44. W-109224

45. Q27274010

46. F0001-1102

47. Z104484764

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₆O
Molecular Weight	176.25 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	17.1
Heavy Atom Count	13
Formal Charge	0
Complexity	164
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