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ACTIVE PHARMA INGREDIENTS

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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 5-isopropyl-2-methylphenol, 499-75-2, Isopropyl-o-cresol, O-thymol, Antioxine, Karvakrol

Molecular Formula

C₁₀H₁₄O

Molecular Weight

150.22 g/mol

InChI Key

RECUKUPTGUEGMW-UHFFFAOYSA-N

FDA UNII

9B1J4V995Q

Carvacrol is a metabolite found in or produced by Saccharomyces cerevisiae.

1 2D Structure

Carvacrol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-5-propan-2-ylphenol

2.1.2 InChI

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3

2.1.3 InChI Key

RECUKUPTGUEGMW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

9B1J4V995Q

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-isopropyl-2-methylphenol

2.3.2 Depositor-Supplied Synonyms

1. 5-isopropyl-2-methylphenol

2. 499-75-2

3. Isopropyl-o-cresol

4. O-thymol

5. Antioxine

6. Karvakrol

7. 2-p-cymenol

8. 5-isopropyl-o-cresol

9. Isothymol

10. 2-hydroxy-p-cymene

11. Phenol, 2-methyl-5-(1-methylethyl)-

12. P-cymen-2-ol

13. 2-methyl-5-isopropylphenol

14. 5-isopropyl-2-methyl-phenol

15. 2-methyl-5-(1-methylethyl)phenol

16. 2-methyl-5-(propan-2-yl)phenol

17. 2-methyl-5-propan-2-ylphenol

18. 3-isopropyl-6-methylphenol

19. P-cymene, 2-hydroxy-

20. O-cresol, 5-isopropyl-

21. 1-hydroxy-2-methyl-5-isopropylbenzene

22. 6-methyl-3-isopropylphenol

23. Phenol, 5-isopropyl-2-methyl-

24. Cymophenol

25. Fema No. 2245

26. Oxycymol

27. 1-methyl-2-hydroxy-4-isopropylbenzene

28. Phenol, 3-isopropyl-6-methyl-

29. 2-hydroxycymene

30. Nsc 6188

31. Chebi:3440

32. Chembl281202

33. 9b1j4v995q

34. Nsc-6188

35. 2-methyl-5-(1-methylethyl)-phenol

36. Cymene-2-ol, P-

37. Caswell No. 511

38. Cymenol

39. Ccris 7450

40. Hsdb 906

41. Einecs 207-889-6

42. Epa Pesticide Chemical Code 022104

43. Brn 1860514

44. Unii-9b1j4v995q

45. Ai3-03438

46. Hydroxy-p-cymene

47. Carvacrol Natural

48. Carvacrol,(s)

49. P-cymene-2-ol

50. Carvacrol, 98%

51. Mfcd00002236

52. Dentol

53. Carvacrol [fcc]

54. Carvacrol [mi]

55. Carvacrol [fhfi]

56. Carvacrol [hsdb]

57. Carvacrol [inci]

58. Carvacrol [who-dd]

59. Dsstox_cid_22074

60. Dsstox_rid_79916

61. Dsstox_gsid_42074

62. Schembl24734

63. 3-isopropyl-6-methyl Phenol

64. 3-isopropyl-6-methyl-phenol

65. 4-06-00-03331 (beilstein Handbook Reference)

66. Bidd:er0492

67. Carvacrol, Analytical Standard

68. Gtpl2497

69. Carvacrol, Natural, 99%, Fg

70. Dtxsid6042074

71. Methyl-5-(1-methylethyl)phenol

72. P-mentha-1,3,5-trien-2-ol

73. Wln: Qr B1 Ey1&1

74. Fema 2245

75. Nsc6188

76. Carvacrol, >=98%, Fcc, Fg

77. Zinc967563

78. Hy-n0711

79. Tox21_301378

80. Bdbm50240433

81. S3788

82. Stl453136

83. Akos000120828

84. Ac-2688

85. Ccg-266210

86. Fs-4199

87. Lmpr0102090017

88. Mb00118

89. Ncgc00256001-01

90. Cas-499-75-2

91. Isothymol (=2-isopropyl-4-methyl Phenol)

92. Carvacrol Cymenol 5-isopropyl-2-methylphenol

93. Cs-0009729

94. Ft-0627526

95. 2-hydroxy-4-isopropyl-1-methylbenzene

96. C09840

97. F17722

98. A827907

99. Q225543

100. Carvacrol, Primary Pharmaceutical Reference Standard

101. W-105999

102. Benzene,2-hydroxy,4-isopropyl,1-methyl Carvacrol

103. F8889-1978

104. Z1317839236

105. Benzene,2-hydroxy,4-isopropyl,1-methyl Carvacrol

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₄O
Molecular Weight	150.22 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	150.104465066 g/mol
Monoisotopic Mass	150.104465066 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	120
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

4 Drug and Medication Information

4.1 Minimum/Potential Fatal Human Dose

4. 4= VERY TOXIC: PROBABLE ORAL LETHAL DOSE (HUMAN) 50-500 MG/KG, BETWEEN 1 TEASPOON & 1 OZ FOR 70 KG PERSON (150 LB).

Gosselin, R.E., H.C. Hodge, R.P. Smith, and M.N. Gleason. Clinical Toxicology of Commercial Products. 4th ed. Baltimore: Williams and Wilkins, 1976., p. II-126

5 Pharmacology and Biochemistry

5.1 Absorption, Distribution and Excretion

CARVACROL APPEARS TO BE SLOWLY ABSORBED FROM INTESTINE IN RABBIT, SINCE 22 HR AFTER ADMIN OF 1.5 G, SOME 30% WAS STILL IN GASTRO-INTESTINAL TRACT, ABOUT 25% OF DOSE HAVING BEEN EXCRETED IN URINE.

OPDYKE DL J; MONOGRAPHS ON FRAGRANCE RAW MATERIALS. CARVACROL; FOOD COSMET TOXICOL 17 (SUPPL) 743 (1979)

CARVACROL APPLIED TO INTACT SHAVED ABDOMINAL SKIN OF MOUSE WAS NOT ABSORBED WITHIN 2 HR.

OPDYKE DL J; MONOGRAPHS ON FRAGRANCE RAW MATERIALS. CARVACROL; FOOD COSMET TOXICOL 17 (SUPPL) 743 (1979)

5.2 Metabolism/Metabolites

/WHEN FED TO RABBITS,/ THE SUBSTITUTED MONOPHENOLS, THYMOL & CARVACROL, WHICH OCCUR IN ESSENTIAL OILS OF PLANTS...ARE...CONJUGATED WITH GLUCURONIC ACID & SULFATE.

Parke, D. V. The Biochemistry of Foreign Compounds. Oxford: Pergamon Press, 1968., p. 147

CARVACROL IS METABOLIZED BY CONJUGATION WITH GLUCURONIC ACID & SULFATE.

OPDYKE DL J; MONOGRAPHS ON FRAGRANCE RAW MATERIALS. CARVACROL; FOOD COSMET TOXICOL 17 (SUPPL) 743 (1979)

Carvacrol has known human metabolites that include (2-methyl-5-propan-2-ylphenyl) hydrogen sulfate and (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxane-2-carboxylic acid.

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

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