CAS-3721-95-7

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Also known as: 3721-95-7, Cyclobutylcarboxylic acid, Cyclo-butyl formic acid, Cyclobutane carboxylic acid, 0rdj7c51o0, Nsc-4535

Molecular Formula

C₅H₈O₂

Molecular Weight

100.12 g/mol

InChI Key

TXWOGHSRPAYOML-UHFFFAOYSA-N

FDA UNII

0RDJ7C51O0

1 2D Structure

CAS 3721-95-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

cyclobutanecarboxylic acid

2.1.2 InChI

InChI=1S/C5H8O2/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H,6,7)

2.1.3 InChI Key

TXWOGHSRPAYOML-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(C1)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

0RDJ7C51O0

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 3721-95-7

2. Cyclobutylcarboxylic Acid

3. Cyclo-butyl Formic Acid

4. Cyclobutane Carboxylic Acid

5. 0rdj7c51o0

6. Nsc-4535

7. Nsc 4535

8. Einecs 223-072-7

9. Mfcd00001323

10. Brn 1816777

11. Unii-0rdj7c51o0

12. Cyclobutan Carboxylic Acid

13. Cyclobutyl Carboxylic Acid

14. Cyclobutancecarboxylic Acid

15. Cyclobutane-carboxylic Acid

16. Cyclobutancarbonsäure

17. 4-cyclobutanecarboxylic Acid

18. Dsstox_cid_31514

19. Dsstox_rid_97399

20. Dsstox_gsid_57725

21. Schembl17470

22. Cyclobutane-1-carboxylic Acid

23. 4-09-00-00006 (beilstein Handbook Reference)

24. Cyclobutanecarboxylicacid

25. Chembl3560137

26. Dtxsid3057725

27. Amcb00076

28. Cyclobutanecarboxylic Acid, 98%

29. Nsc4535

30. Act03330

31. Zinc1673440

32. Tox21_113791

33. Stk802616

34. Akos000119716

35. Am62800

36. Cs-w011325

37. Gs-3206

38. Sb40646

39. Ncgc00253667-01

40. Ac-27351

41. Cas-3721-95-7

42. Db-016112

43. Ft-0624149

44. Aj-190/40848564

45. Sr-01000945129

46. Sr-01000945129-1

47. W-106559

48. Q27237141

49. F2191-0054

50. Z1270212509

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₅H₈O₂
Molecular Weight	100.12 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	100.052429494 g/mol
Monoisotopic Mass	100.052429494 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	84.1
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