CAS 585-74-0

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Also known as: 585-74-0, 1-(m-tolyl)ethanone, 3-methylacetophenone, Ethanone, 1-(3-methylphenyl)-, M-methylacetophenone, 1-(3-methylphenyl)ethanone

Molecular Formula

C₉H₁₀O

Molecular Weight

134.17 g/mol

InChI Key

FSPSELPMWGWDRY-UHFFFAOYSA-N

FDA UNII

V3KL17Y68N

3-methylacetophenone is a natural product found in Aspergillus candidus with data available.

1 2D Structure

CAS 585-74-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-methylphenyl)ethanone

2.1.2 InChI

InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3

2.1.3 InChI Key

FSPSELPMWGWDRY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

V3KL17Y68N

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 585-74-0

2. 1-(m-tolyl)ethanone

3. 3-methylacetophenone

4. Ethanone, 1-(3-methylphenyl)-

5. M-methylacetophenone

6. 1-(3-methylphenyl)ethanone

7. Acetophenone, M-methyl-

8. Acetophenone, 3'-methyl-

9. 1-m-tolylethanone

10. 1-m-tolyl-ethanone

11. V3kl17y68n

12. Mfcd00008742

13. Nsc-46632

14. Methyl M-tolyl Ketone

15. 1-[3-methylphenyl]ethanone

16. 1-(3-methylphenyl)ethan-1-one

17. 3-acetyltoluene

18. 1-(3-methylphenyl)-ethanone

19. Unii-v3kl17y68n

20. Einecs 209-561-8

21. Nsc 46632

22. 3'-methyl Acetophenone

23. 3\'-methylacetophenone

24. Schembl76212

25. 3'-methylacetophenone, 98%

26. Meta Methyl Acetophenone

27. 1-(3-methylphenyl)ethanone #

28. Dtxsid5074717

29. Chebi:178621

30. Act05733

31. Nsc46632

32. Zinc1678782

33. Stl183829

34. Akos009031466

35. Ac-3644

36. Cs-w013375

37. Sy049547

38. Db-053228

39. Am20040783

40. Ft-0616117

41. M0191

42. En300-20807

43. 3 Inverted Exclamation Mark -methylacetophenone

44. A19719

45. W-105383

46. Q27291491

47. F0001-1527

48. Z234895729

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₀O
Molecular Weight	134.17 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	134.073164938 g/mol
Monoisotopic Mass	134.073164938 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	129
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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