CAS 1895-97-2

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Also known as: 1199-77-5, 2-methyl-3-phenylacrylic acid, 1895-97-2, A-methylcinnamic acid, 2-propenoic acid, 2-methyl-3-phenyl-, (2e)-, (2e)-2-methyl-3-phenylprop-2-enoic acid

Molecular Formula

C₁₀H₁₀O₂

Molecular Weight

162.18 g/mol

InChI Key

XNCRUNXWPDJHGV-BQYQJAHWSA-N

FDA UNII

52D2H37MVU

1 2D Structure

CAS 1895-97-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-2-methyl-3-phenylprop-2-enoic acid

2.1.2 InChI

InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+

2.1.3 InChI Key

XNCRUNXWPDJHGV-BQYQJAHWSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

C/C(=C\C1=CC=CC=C1)/C(=O)O

2.2 Other Identifiers

2.2.1 UNII

52D2H37MVU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1199-77-5

2. 2-methyl-3-phenylacrylic Acid

3. 1895-97-2

4. A-methylcinnamic Acid

5. 2-propenoic Acid, 2-methyl-3-phenyl-, (2e)-

6. (2e)-2-methyl-3-phenylprop-2-enoic Acid

7. (e)-2-methyl-3-phenylprop-2-enoic Acid

8. Cinnamic Acid, .alpha.-methyl-

9. (e)-2-methyl-3-phenylacrylic Acid

10. 2-methyl-3-phenyl-2-propenoic Acid

11. .alpha.-methylcinnamic Acid

12. 2-propenoic Acid, 2-methyl-3-phenyl-

13. 52d2h37mvu

14. Mfcd00002652

15. Alpha-methyl Cinnamic Acid

16. (2e)-2-methyl-3-phenylacrylic Acid

17. Trans-alpha-methyl-cinnamic Acid

18. Nsc-401113

19. Einecs 214-847-0

20. Ai3-23408

21. Alpha -methylcinnamic Acid

22. Alpha Methyl Cinnamic Acid

23. Unii-52d2h37mvu

24. Alpha-methylbenzeneacrylic Acid

25. Alpha-methylcinnamic Acid, 99%

26. Chembl3928021

27. Xncrunxwpdjhgv-bqyqjahwsa-

28. (e)-2-methyl-3-phenylacrylicacid

29. Bdbm220119

30. Dtxsid901044462

31. E-2-methyl-3-phenylpropenoic Acid

32. Albb-025649

33. Zinc4521699

34. Stl169372

35. E-alpha-methyl-3-phenylpropenoic Acid

36. 2-propenoic Acid, 2-methyl-3-phenyl

37. Akos002272560

38. Akos025310598

39. Bs-3877

40. Cs-w001011

41. Nsc 401113

42. Us9271961, Alpha-mehtylcinnamic Acid

43. Ls-13763

44. (2e)-2-methyl-3-phenyl-2-propenoic Acid

45. 199m775

46. A804404

47. Ae-562/42007298

48. Q27454814

49. F0001-0326

50. 4lv

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₀O₂
Molecular Weight	162.18 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	162.068079557 g/mol
Monoisotopic Mass	162.068079557 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	188
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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