CAS 692-92-2

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: 1119-43-3, Dimethyl (2e,4e)-hexa-2,4-dienedioate, Dimethyl muconate, (e,e)-, Dimethyl (e,e)-2,4-hexadienoate, Trans,trans-dimethyl muconate, Nsc-167514

Molecular Formula

C₈H₁₀O₄

Molecular Weight

170.16 g/mol

InChI Key

PXYBXMZVYNWQAM-GGWOSOGESA-N

FDA UNII

E2B8XTM21E

1 2D Structure

CAS 692-92-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dimethyl (2E,4E)-hexa-2,4-dienedioate

2.1.2 InChI

InChI=1S/C8H10O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H,1-2H3/b5-3+,6-4+

2.1.3 InChI Key

PXYBXMZVYNWQAM-GGWOSOGESA-N

2.1.4 Canonical SMILES

COC(=O)C=CC=CC(=O)OC

2.1.5 Isomeric SMILES

COC(=O)/C=C/C=C/C(=O)OC

2.2 Other Identifiers

2.2.1 UNII

E2B8XTM21E

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1119-43-3

2. Dimethyl (2e,4e)-hexa-2,4-dienedioate

3. Dimethyl Muconate, (e,e)-

4. Dimethyl (e,e)-2,4-hexadienoate

5. Trans,trans-dimethyl Muconate

6. Nsc-167514

7. (1e,3e)-1,3-butadiene-1,4-dicarboxylic Acid Dimethyl Ester

8. (2e,4e)-muconic Acid Dimethyl Ester

9. E2b8xtm21e

10. Muconic Acid (e,e)-form Dimethyl Ester [mi]

11. 2,4-hexadienedioic Acid, 1,6-dimethyl Ester, (2e,4e)-

12. Dimethyl (e,z)-muconate

13. 2,4-hexadienedioic Acid, Dimethyl Ester, (e,e)-

14. 2,4-hexadienedioic Acid, Dimethyl Ester, (e,z)-

15. Unii-e2b8xtm21e

16. 692-91-1

17. Dimethyl Trans-muconate

18. Starbld0008151

19. 2,4-hexadienedioic Acid, Dimethyl Ester,

20. (e,e)-dimethyl Muconate

21. Dimethyl Trans-transmuconate

22. Trans,trans Dimethyl Muconate

23. (e,e)-muconic Acid Dimethyl

24. (z,z)-muconic Acid Dimethyl

25. Schembl821014

26. 2, Dimethyl Ester, (e,e)-

27. 2,4-hexadienedioic Acid Dimethyl

28. Baa11943

29. Zinc1662498

30. Nsc167514

31. Dimethyl (e,z)-2,4-hexadienedioate

32. Trans,trans-muconic Acid Dimethyl Ester

33. Dimethyl 2,4-hexadiene-1,6-dioate

34. 2,4-hexadienedioic Acid Dimethyl Ester

35. (2e,4z)-2,4-hexadienedioic Acid Dimethyl Ester

36. 1,6-dimethyl (2e,4e)-hexa-2,4-dienedioate

37. Q27276777

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₀O₄
Molecular Weight	170.16 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	170.05790880 g/mol
Monoisotopic Mass	170.05790880 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	191
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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