CAS 5337-93-9

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Also known as: 5337-93-9, 1-(p-tolyl)propan-1-one, 4-methylpropiophenone, P-methylpropiophenone, 1-(4-methylphenyl)propan-1-one, 1-propanone, 1-(4-methylphenyl)-

Molecular Formula

C₁₀H₁₂O

Molecular Weight

148.20 g/mol

InChI Key

PATYHUUYADUHQS-UHFFFAOYSA-N

FDA UNII

8490C17WAB

1 2D Structure

CAS 5337-93-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-methylphenyl)propan-1-one

2.1.2 InChI

InChI=1S/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

2.1.3 InChI Key

PATYHUUYADUHQS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

8490C17WAB

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 5337-93-9

2. 1-(p-tolyl)propan-1-one

3. 4-methylpropiophenone

4. P-methylpropiophenone

5. 1-(4-methylphenyl)propan-1-one

6. 1-propanone, 1-(4-methylphenyl)-

7. P-tolyl Ethyl Ketone

8. P-methyl Propiophenone

9. 1-p-tolylpropan-1-one

10. Mfcd00009312

11. 1-p-tolyl-propan-1-one

12. 1-(4-methylphenyl)-1-propanone

13. Nsc-852

14. 8490c17wab

15. Nsc852

16. Einecs 226-267-5

17. 4''-methylpropiophenone

18. Ai3-04217

19. Propiophenone, 4'-methyl-

20. Schembl507067

21. Unii-8490c17wab

22. 4'-methylpropiophenone, 95%

23. 1-(4-methylphenyl)-1-propanon

24. Chebi:59335

25. Patyhuuyaduhqs-uhfffaoysa-

26. Dtxsid00201535

27. Nsc 852

28. 1-(4-methylphenyl)-propan-1-one

29. Zinc1587635

30. Stl163482

31. Akos000121491

32. Cs-w017746

33. Ac-10918

34. As-14586

35. Sy049111

36. Db-052325

37. Ft-0619105

38. M0768

39. 4'-methylpropiophenone, 90%, Technical Grade

40. D71258

41. 4 Inverted Exclamation Mark -methylpropiophenone

42. J-650362

43. W-105742

44. Q27126638

45. 4'-methylpropiophenone, Vetec(tm) Reagent Grade, 96%

46. F0001-1381

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂O
Molecular Weight	148.20 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	148.088815002 g/mol
Monoisotopic Mass	148.088815002 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	132
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