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Also known as: 95-87-4, 2,5-xylenol, P-xylenol, Phenol, 2,5-dimethyl-, 3,6-dimethylphenol, 6-methyl-m-cresol
Molecular Formula
C8H10O
Molecular Weight
122.16  g/mol
InChI Key
NKTOLZVEWDHZMU-UHFFFAOYSA-N
FDA UNII
XH3E3564KX

95-87-4
1 2D Structure

95-87-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,5-dimethylphenol
2.1.2 InChI
InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3
2.1.3 InChI Key
NKTOLZVEWDHZMU-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=CC(=C(C=C1)C)O
2.2 Other Identifiers
2.2.1 UNII
XH3E3564KX
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 95-87-4

2. 2,5-xylenol

3. P-xylenol

4. Phenol, 2,5-dimethyl-

5. 3,6-dimethylphenol

6. 6-methyl-m-cresol

7. 3,6-xylenol

8. 1-hydroxy-2,5-dimethylbenzene

9. 1,2,5-xylenol

10. 2,5-dmp

11. 2-hydroxy-p-xylene

12. 2,5-dimethyl Phenol

13. 1,4-dimethyl-2-hydroxybenzene

14. 2,5-dimethyl-phenol

15. Fema No. 3595

16. Nsc 2599

17. Fema 3595

18. Xh3e3564kx

19. Nsc-2599

20. Phenol, 2,5-dimethyl-, Homopolymer

21. Mfcd00002237

22. Dsstox_cid_5145

23. Dsstox_rid_77686

24. Dsstox_gsid_25145

25. 25498-21-9

26. 2,5-dimethylphenol (p-xylenol)

27. Cas-95-87-4

28. Ccris 722

29. 2.5-dimethyl Phenol

30. Hsdb 5296

31. Einecs 202-461-5

32. Brn 1099260

33. Unii-xh3e3564kx

34. Ai3-01551

35. Hydroxy-p-xylene

36. P-2-xylenol

37. 2,5'-xylenol

38. 2,5-xylenol, 8ci

39. Ec 202-461-5

40. Schembl92202

41. 4-06-00-03164 (beilstein Handbook Reference)

42. Wln: Qr B1 E1

43. Dimethylphenol, 2,5-

44. 2,5-xylenol [fhfi]

45. Chembl192591

46. 2,5-dimethylphenol, >=99%

47. Dtxsid6025145

48. Nsc2599

49. Chebi:191381

50. Xylenol 2,5-dimethylphenol

51. 2,5-dimethylphenol [hsdb]

52. 2,5-xylenol, >=99%, Fg

53. Bcp25858

54. Zinc1641024

55. Tox21_201275

56. Tox21_300326

57. Stk358774

58. Akos000119348

59. Ac-2517

60. Ccg-302495

61. 2,5-dimethylphenol, Analytical Standard

62. Ncgc00091587-01

63. Ncgc00091587-02

64. Ncgc00091587-03

65. Ncgc00254281-01

66. Ncgc00258827-01

67. Xylenol 2,5-dimethylphenol [mi]

68. Bs-42340

69. Db-027652

70. Metacresol Impurity G [ep Impurity]

71. Am20050203

72. D0775

73. Ft-0610471

74. Gemfibrozil Impurity A [ep Impurity]

75. 2,5-dimethylphenol 100 Microg/ml In Methanol

76. A25190

77. E89326

78. J-507373

79. 2,5-dimethylphenol, Pestanal(r), Analytical Standard

80. Q26840762

81. F0001-2283

82. Z955123682

83. Xylenol(2,5-) 1,2,5-xylenol 1,4-dimethyl-2-hydroxybenzene 1-hydroxy-2,5-dimethylbenzene 2,5-dimethyl-pheno

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 122.16 g/mol
Molecular Formula C8H10O
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass122.073164938 g/mol
Monoisotopic Mass122.073164938 g/mol
Topological Polar Surface Area20.2 Ų
Heavy Atom Count9
Formal Charge0
Complexity90.6
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 Absorption, Distribution and Excretion

Associations between o-cresol, p-cresol, m-cresol, 2,4-xylenol, 2,5-xylenol, 3,4-xylenol, and 3,5-xylenol exposure levels and urinary phenol excretion were examined in the coke facility industry. The subjects consisted of 76 exposed workers employed in the tar distillation process and 34 controls. ... Urinary metabolite levels were corrected for specific gravity and creatinine. The time weighted average exposure concentrations in the breathing zones of the tar distillation workers were ... 0.02 to 0.04 mg/cu m for xylenols. ... The urinary xylenol levels of exposed workers ranged from 0.12 to 0.97 mg/l with specific gravity correction. In control urine samples, the specific gravity corrected xylenol concentrations ranged from 25 x 10(-3) to 43 x 10(-3) mg/l. Significant correlations were observed between the ambient levels and urinary concentrations of phenol, o-cresol, and the xylenols, with coefficients ranging from 0.45 to 0.82. The author concludes that the biological monitoring of urinary xylenols may be used as a means of measuring xylenol exposure in coke facility workers.

PMID:9352337 Bieniek G; International Archives of Occupational and Environmental Health 70 (5): 334-40 (1997)


Phenol (87.3 mg/l), p-cresol (58.6 mg/l), o-cresol (76.9 mg/l), and 2,5-xylenol (36.7 mg/l) were detected in the urine of workers employed in the distillation of the high temperature phenolic fraction of tar (carbolic oil). The concentrations of these compounds in the urine of non-exposed male workers was 11.7 mg/l, 25.7 mg/l, 68.1 ug/l, and 69 ug/l respectively. The excretion rates were 4.20 mg/hr for phenol, 2.4 mg/hr for p-cresol, 3.3 mg/hr for o-cresol; and 1.5 mg/hr for 2,5-xylenol. The highest concentrations of the ... compounds were detected in urine collected between eight and 10 hr from the beginning of exposure. ...

PMID:8199688 Full text: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC1127983 Bieniek G; Occup Environ Med 51 (5): 354-6 (1994)


4.2 Metabolism/Metabolites

YIELDS 2,5-DIMETHYLPHENYL-BETA-D-GLUCURONIDE AND 2,5-DIMETHYLPHENYL SULFATE IN RABBITS; 3-HYDROXY-4-METHYLBENZOIC ACID IN PSEUDOMONAS. /FROM TABLE/

Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. D-92


HYDROXYLATION OF AROMATIC HYDROCARBONS WAS STUDIED FOLLOWING THEIR ORAL ADMINISTRATION TO RATS THAT ALSO RECEIVED A PURIFIED DIET CONTAINING NEOMYCIN TO REDUCE THE LEVELS OF NORMALLY OCCURRING SIMPLE URINARY PHENOLS. PHENOLIC METABOLITES WERE QUANTITATIVELY ESTIMATED IN HYDROLYZED URINE SAMPLES BY GAS CHROMATOGRAPHY. P-XYLENE ADMINISTERED AT A DOSE OF 100 MG/KG WAS METABOLIZED TO 2,5-DIMETHYLPHENOL TO THE EXTENT OF 1.0% OF THE DOSE GIVEN.

PMID:5422210 BAKKE OM, SCHELINE RR; TOXICOL APPL PHARMACOL 16 (3): 691-700 (1970)


FOUR PERSONS WERE EXPOSED TO XYLENES. 2,3- AND 3,4-XYLENOL WERE OBSERVED IN URINE OF THOSE EXPOSED TO O-XYLENE. 2,4-XYLENOL OBSERVED AFTER M-XYLENE AND 2,5-XYLENOL AFTER P-XYLENE.

PMID:977141 SEDIVEC V, FLEK J; INT ARCH OCCUP ENVIRON HEALTH 37 (3): 205-17 (1976)


Pulmonary metabolites of p-xylene, p-methylbenzyl alcohol and 2,5-dimethylphenol, were employed to investigate the divergent effects of p-xylene on pulmonary and hepatic metabolism. Rats were given p-methylbenzyl alcohol, 2,5-dimethylphenol, or 10% cremophore (control) ip daily for 3 days, and effects on hepatic and pulmonary microsomal metabolism were determined 12 hours later. Both p-methylbenzyl alcohol and 2,5-dimethylphenol mimic the decrease in pulmonary benzyloxyresorufin-O-debenzylase activity previously reported for p-xylene, but neither could account for the potent induction of cytochrome P450 in the liver. Only p-methylbenzyl alcohol had a consistent effect on P450IIB apoprotein levels, decreasing them in both the liver and lung. These data suggest that p-methylbenzyl alcohol may have a significant role in the inhibition of pulmonary P450 caused by p-xylene.

PMID:1518957 Day BJ, Carlson GP; Research Communications in Chemical Pathology and Pharmacology 76 (1): 117-20 (1992)


2,5-dimethylphenol is a known human metabolite of p-xylene.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560


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