CAS 46022-05-3

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Chemistry

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Also known as: 46022-05-3, 2305-32-0, (1r,2r)-cyclohexane-1,2-dicarboxylic acid, (1r,2r)-(-)-1,2-cyclohexanedicarboxylic acid, Trans-cyclohexane-1,2-dicarboxylic acid, (1r,2r)-1,2-cyclohexanedicarboxylic acid

Molecular Formula

C₈H₁₂O₄

Molecular Weight

172.18 g/mol

InChI Key

QSAWQNUELGIYBC-PHDIDXHHSA-N

1 2D Structure

CAS 46022-05-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2R)-cyclohexane-1,2-dicarboxylic acid

2.1.2 InChI

InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1

2.1.3 InChI Key

QSAWQNUELGIYBC-PHDIDXHHSA-N

2.1.4 Canonical SMILES

C1CCC(C(C1)C(=O)O)C(=O)O

2.1.5 Isomeric SMILES

C1CC[C@H]([C@@H](C1)C(=O)O)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 46022-05-3

2. 2305-32-0

3. (1r,2r)-cyclohexane-1,2-dicarboxylic Acid

4. (1r,2r)-(-)-1,2-cyclohexanedicarboxylic Acid

5. Trans-cyclohexane-1,2-dicarboxylic Acid

6. (1r,2r)-1,2-cyclohexanedicarboxylic Acid

7. 1,2-cyclohexanedicarboxylic Acid, (1r,2r)-rel-

8. 1,2-cyclohexanedicarboxylic Acid, (1r,2r)-

9. (r,r)-1,2-cyclohexanedicarboxylic Acid

10. 1,2-cyclohexanedicarboxylic Acid, Trans-

11. Mfcd00062973

12. (1r.2r)-cyclohexane-1,2-dicarboxylicacid

13. Trans-hexahydrophthalic Acid

14. Schembl150817

15. Niosh/gu9065000

16. Dtxsid801239842

17. Zinc122702

18. Akos015833075

19. Akos015889458

20. 1beta,2alpha-cyclohexanedicarboxylic Acid

21. Ac-25528

22. Ac-25530

23. As-19265

24. Cyclohexane-1,2-dicarboxylic Acid, Trans-

25. (1r,2r)-cyclohexane-1,2-dicarboxylicacid

26. 1,2-cyclohexanedicarboxylicacid,(1r,2r)-

27. A4881

28. Am20070472

29. C1953

30. Cs-0031455

31. Gu90650000

32. F16347

33. A826963

34. J-500382

35. Rel-(+)-(1r,2r)-1,2-cyclohexanedicarboxylic Acid

36. Q63399067

37. 864acdda-2b0c-4f9f-8689-d90d02270db8

38. (1r,2r)-cyclohexane-1,2-dicarboxylic Acid;trans-cyclohexane-1,2-dicarboxylic Acid

39. 845713-34-0

2.3 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₂O₄
Molecular Weight	172.18 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	172.07355886 g/mol
Monoisotopic Mass	172.07355886 g/mol
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	177
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1