2-Benzylsuccinic acid

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2 Suppliers, 2 End Use APIs, 6 Related Intermediates

2 Suppliers
2 End Use APIs
6 Related Intermediates

Chemistry

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Also known as: 884-33-3, Dl-benzylsuccinic acid, Benzylsuccinic acid, 2-benzylbutanedioic acid, 36092-42-9, Alpha-benzylsuccinic acid

Molecular Formula

C₁₁H₁₂O₄

Molecular Weight

208.21 g/mol

InChI Key

GTOFKXZQQDSVFH-UHFFFAOYSA-N

1 2D Structure

2-Benzylsuccinic acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-benzylbutanedioic acid

2.1.2 InChI

InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)

2.1.3 InChI Key

GTOFKXZQQDSVFH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Benzylsuccinic Acid

2.2.2 Depositor-Supplied Synonyms

1. 884-33-3

2. Dl-benzylsuccinic Acid

3. Benzylsuccinic Acid

4. 2-benzylbutanedioic Acid

5. 36092-42-9

6. Alpha-benzylsuccinic Acid

7. D,l-benzylsuccinic Acid

8. Nsc20708

9. .alpha.-benzylsuccinic Acid

10. (phenylmethyl)butanedioic Acid

11. Beta-carboxybenzenebutanoic Acid

12. Chembl151284

13. Chebi:16054

14. Benzenebutanoic Acid, .beta.-carboxy-

15. Mfcd00798341

16. Nsc-20708

17. Mfcd00055798

18. Nsc 20708

19. Benzyl Butanedioic Acid

20. 2-benzyl-succinic Acid

21. Mono Benzyl Succinic Acid

22. 2-benzylsuccinic Acid #

23. Alpha -benzylsuccinic Acid

24. Cbmicro_015697

25. Oprea1_299272

26. Schembl393002

27. Dl-benzylsuccinic Acid, >=99%

28. Dtxsid90859847

29. Butanedioic Acid, (phenylmethyl)-

30. Hms1608a16

31. Bcp12215

32. Bbl028067

33. Bdbm50121929

34. S6123

35. Stk524740

36. Akos001600536

37. Akos016038118

38. Ccg-103996

39. Hy-w044764

40. Sb46650

41. (2r)-2-(phenylmethyl)butanedioic Acid

42. Ncgc00322037-01

43. As-10262

44. Nci60_001739

45. Sy003042

46. Bim-0015709.p001

47. Db-020567

48. Am20060747

49. Cs-0037767

50. Ft-0611323

51. Ft-0624377

52. Ft-0652906

53. Ab01317455-02

54. 2-benzylbutanedioic Acid;2-benzylsuccinic Acid

55. 884b333

56. A842582

57. Q27098354

2.3 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₂O₄
Molecular Weight	208.21 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	208.07355886 g/mol
Monoisotopic Mass	208.07355886 g/mol
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	231
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1