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Chemistry

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Also known as: 490-64-2, Benzoic acid, 2,4,5-trimethoxy-, Asaronic acid, 9wdu77rbh9, Mfcd00002435, Asarylic acid
Molecular Formula
C10H12O5
Molecular Weight
212.20  g/mol
InChI Key
KVZUCOGWKYOPID-UHFFFAOYSA-N
FDA UNII
9WDU77RBH9

2,4,5-Trimethoxybenzoic Acid
2,4,5-trimethoxybenzoic acid is a natural product found in Alpinia flabellata with data available.
1 2D Structure

2,4,5-Trimethoxybenzoic Acid

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,4,5-trimethoxybenzoic acid
2.1.2 InChI
InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)
2.1.3 InChI Key
KVZUCOGWKYOPID-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=CC(=C(C=C1C(=O)O)OC)OC
2.2 Other Identifiers
2.2.1 UNII
9WDU77RBH9
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Asaronic Acid

2.3.2 Depositor-Supplied Synonyms

1. 490-64-2

2. Benzoic Acid, 2,4,5-trimethoxy-

3. Asaronic Acid

4. 9wdu77rbh9

5. Mfcd00002435

6. Asarylic Acid

7. Calamonic Acid

8. Einecs 207-715-9

9. Ai3-38428

10. Unii-9wdu77rbh9

11. Schembl347214

12. 2,4,5-trimethoxy-benzoic Acid

13. Dtxsid4060076

14. Chebi:167419

15. Zinc388242

16. Bcp10509

17. Hy-y0586

18. 2,4,5-trimethoxybenzoic Acid, 99%

19. Akos000120293

20. Ac-23556

21. As-12059

22. Sy013542

23. Db-019816

24. Am20060636

25. Cs-0015360

26. Ft-0609814

27. T2627

28. F11250

29. 490t642

30. A827651

31. Q-200174

32. Q63409348

33. Z219997488

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 212.20 g/mol
Molecular Formula C10H12O5
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass212.06847348 g/mol
Monoisotopic Mass212.06847348 g/mol
Topological Polar Surface Area65 Ų
Heavy Atom Count15
Formal Charge0
Complexity218
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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