CAS 619-04-5

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Also known as: 619-04-5, Benzoic acid, 3,4-dimethyl-, O-xylene-4-carboxylic acid, 3,4-dimethyl-benzoic acid, 1-carboxy-3,4-dimethylbenzene, Mfcd00002524

Molecular Formula

C₉H₁₀O₂

Molecular Weight

150.17 g/mol

InChI Key

OPVAJFQBSDUNQA-UHFFFAOYSA-N

FDA UNII

Z2TCZ088AV

3,4-dimethylbenzoic acid is a natural product found in Viburnum cylindricum with data available.

1 2D Structure

CAS 619-04-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4-dimethylbenzoic acid

2.1.2 InChI

InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)

2.1.3 InChI Key

OPVAJFQBSDUNQA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)C(=O)O)C

2.2 Other Identifiers

2.2.1 UNII

Z2TCZ088AV

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3,4-dimethylbenzoate

2.3.2 Depositor-Supplied Synonyms

1. 619-04-5

2. Benzoic Acid, 3,4-dimethyl-

3. O-xylene-4-carboxylic Acid

4. 3,4-dimethyl-benzoic Acid

5. 1-carboxy-3,4-dimethylbenzene

6. Mfcd00002524

7. Z2tcz088av

8. 3,4-dimethylbenzoicacid

9. Brn 0907267

10. Einecs 210-576-7

11. Unii-z2tcz088av

12. 3,4-dimethyl Benzoic Acid

13. 3, 4 Dimethyl Benzoic Acid

14. 4-09-00-01803 (beilstein Handbook Reference)

15. Schembl310259

16. Dtxsid5060693

17. Chebi:64818

18. Opvajfqbsdunqa-uhfffaoysa-

19. Zinc98166

20. 3,4-dimethylbenzoic Acid, 98%

21. Stl169575

22. Akos000120463

23. Ac-8956

24. Am10821

25. Cs-w018150

26. Ds-1853

27. Fs-2351

28. Hy-w017434

29. Ncgc00338539-01

30. Sy001153

31. D1439

32. Ft-0614372

33. Ab01331517-02

34. Ae-562/40207816

35. W-105082

36. Q27133457

37. F3098-0374

38. Z235363085

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₀O₂
Molecular Weight	150.17 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	150.068079557 g/mol
Monoisotopic Mass	150.068079557 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	154
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

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