CAS 2416-94-6

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Also known as: 2416-94-6, 3-hydroxypseudocumene, Phenol, 2,3,6-trimethyl-, 1-hydroxy-2,3,6-trimethylbenzene, 2,3,6-trimethyl-phenol, 2,3,6-trimethyl phenol

Molecular Formula

C₉H₁₂O

Molecular Weight

136.19 g/mol

InChI Key

QQOMQLYQAXGHSU-UHFFFAOYSA-N

FDA UNII

05WKL2L5LJ

1 2D Structure

CAS 2416-94-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3,6-trimethylphenol

2.1.2 InChI

InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3

2.1.3 InChI Key

QQOMQLYQAXGHSU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

05WKL2L5LJ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2416-94-6

2. 3-hydroxypseudocumene

3. Phenol, 2,3,6-trimethyl-

4. 1-hydroxy-2,3,6-trimethylbenzene

5. 2,3,6-trimethyl-phenol

6. 2,3,6-trimethyl Phenol

7. 05wkl2l5lj

8. Mfcd00002229

9. Nsc-91509

10. Phenol, 2,3,6-trimethyl-, Homopolymer

11. Dsstox_cid_2187

12. Dsstox_rid_76518

13. Dsstox_gsid_22187

14. 25511-57-3

15. Cas-2416-94-6

16. Hsdb 5876

17. Fema 3963

18. Einecs 219-330-3

19. Nsc 91509

20. Unii-05wkl2l5lj

21. Nsc91509

22. 2,5,6-trimethylphenol

23. Ec 219-330-3

24. Schembl23915

25. Chembl3182738

26. Dtxsid6022187

27. Fema No. 3963

28. 2,3,6-trimethylphenol, 95%

29. Chebi:169180

30. Zinc1592406

31. Tox21_202274

32. Tox21_300059

33. 1-hydroxy-2,3, 6-trimethylbenzene

34. Stl280176

35. Akos000120327

36. Am62792

37. Ccg-302510

38. 2,3,6-trimethylphenol [fhfi]

39. 2,3,6-trimethylphenol [hsdb]

40. Ncgc00247892-01

41. Ncgc00247892-02

42. Ncgc00253981-01

43. Ncgc00259823-01

44. Ac-10656

45. Ls-13646

46. Cs-0186482

47. Ft-0687168

48. T0877

49. A817125

50. W-107343

51. Q27236151

52. Z1262246138

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂O
Molecular Weight	136.19 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	136.088815002 g/mol
Monoisotopic Mass	136.088815002 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	111
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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