DSSTox_CID_31582

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Also known as: 64920-29-2, Ethyl 2-oxo-4-phenylbutanoate, Ethyl benzylpyruvate, Ethyl-2-oxo-4-phenylbutyrate, 2-oxo-4-phenyl butyric acid ethyl ester, Ethyl 2-oxo-4-phenyl-butanoate

Molecular Formula

C₁₂H₁₄O₃

Molecular Weight

206.24 g/mol

InChI Key

STPXIOGYOLJXMZ-UHFFFAOYSA-N

FDA UNII

5YNU9LPT51

1 2D Structure

DSSTox_CID_31582

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-oxo-4-phenylbutanoate

2.1.2 InChI

InChI=1S/C12H14O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

2.1.3 InChI Key

STPXIOGYOLJXMZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(=O)CCC1=CC=CC=C1

2.2 Other Identifiers

2.2.1 UNII

5YNU9LPT51

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Opbe Compound

2.3.2 Depositor-Supplied Synonyms

1. 64920-29-2

2. Ethyl 2-oxo-4-phenylbutanoate

3. Ethyl Benzylpyruvate

4. Ethyl-2-oxo-4-phenylbutyrate

5. 2-oxo-4-phenyl Butyric Acid Ethyl Ester

6. Ethyl 2-oxo-4-phenyl-butanoate

7. Mfcd00037533

8. 5ynu9lpt51

9. 2-oxo-4-phenylbutanoic Acid Ethyl Ester

10. 2-oxo-4-phenylbutyric Acid Ethyl Ester

11. Unii-5ynu9lpt51

12. Einecs 265-276-9

13. 4-phenyl-2-oxobutyric Acid Ethyl Ester

14. 2-oxo-4-phenyl-butyric Acid Ethyl Ester

15. Benzenebutanoic Acid, .alpha.-oxo-, Ethyl Ester

16. Dsstox_cid_31582

17. Dsstox_rid_97466

18. Ethyl Phenethyloxalate

19. Dsstox_gsid_57793

20. Ethyl2-oxo-4-phenylbutanoate

21. Ethyl-4-phenyl-2-oxobutyrate

22. Schembl304796

23. Benzylpyruvic Acid Ethyl Ester

24. Ethyl 2-keto-4-phenylbutyrate

25. Ethyl 4-phenyl-2-oxobutanoate

26. Ethyl 2-oxo-4-phenyl-butyrate

27. Chembl3183364

28. Dtxsid1057793

29. Stpxiogyoljxmz-uhfffaoysa-

30. Ethyl 2-oxo-4-phenylbutanoate #

31. Amy11114

32. Zinc2384874

33. Tox21_113802

34. Ac8658

35. Ethyl 2-oxo-4-phenylbutyrate, 97%

36. Akos000121618

37. Ac-5142

38. Sb67345

39. 2-keto-4-phenylbutyric Acid Ethyl Ester

40. 2-oxo-4-phenylbutyric Acid, Ethyl Ester

41. 2-oxo-4-phenylbutyric Acid, Ethyl Ether

42. Ncgc00253678-01

43. As-14138

44. Sy013535

45. Cas-64920-29-2

46. Db-054748

47. A8839

48. E0687

49. Ethyl 2-oxo-4-phenylbutyrate (93per Cent)

50. Ft-0640980

51. Ft-0668355

52. Sr-01000944770

53. Q-201080

54. Sr-01000944770-1

55. Q27263064

56. Ethyl 2-oxo-4-phenylbutyrate, Purum, >=97.0% (gc)

57. Z220533950

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₄O₃
Molecular Weight	206.24 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	206.094294304 g/mol
Monoisotopic Mass	206.094294304 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	217
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