CAS 90-00-6

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Also known as: 90-00-6, O-ethylphenol, Phlorol, Phenol, 2-ethyl-, Phenol, o-ethyl-, Ethylphenol

Molecular Formula

C₈H₁₀O

Molecular Weight

122.16 g/mol

InChI Key

IXQGCWUGDFDQMF-UHFFFAOYSA-N

FDA UNII

355O0P4JU7

2-ethylphenol is a natural product found in Cichorium endivia, Saussurea involucrata, and other organisms with data available.

1 2D Structure

CAS 90-00-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-ethylphenol

2.1.2 InChI

InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3

2.1.3 InChI Key

IXQGCWUGDFDQMF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC1=CC=CC=C1O

2.2 Other Identifiers

2.2.1 UNII

355O0P4JU7

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 90-00-6

2. O-ethylphenol

3. Phlorol

4. Phenol, 2-ethyl-

5. Phenol, O-ethyl-

6. Ethylphenol

7. 1-ethyl-2-hydroxybenzene

8. 1-hydroxy-2-ethylbenzene

9. Phenol, Ethyl-

10. O-ethyl Phenol

11. 2-ethyl-phenol

12. 25429-37-2

13. Nsc 10112

14. O-hydroxyethylbenzene

15. Mfcd00002249

16. Chebi:34275

17. 355o0p4ju7

18. Nsc-10112

19. Dsstox_cid_2479

20. Florol [czech]

21. Dsstox_rid_76599

22. Dsstox_gsid_22479

23. Ortho-ethylphenol

24. Cas-90-00-6

25. Benzene, 1-ethyl-2-hydroxy-

26. Ccris 6038

27. Hsdb 5267

28. Einecs 201-958-4

29. Brn 1099397

30. Unii-c27y543kva

31. Unii-355o0p4ju7

32. 2-ethyl Phenol

33. 2-ethylphenol, 99%

34. 2-ethylphenol [mi]

35. Schembl51108

36. 4-06-00-03011 (beilstein Handbook Reference)

37. Bidd:er0661

38. C27y543kva

39. Chembl321029

40. Sgcut00114

41. Dtxsid1022479

42. Nsc10112

43. Str06133

44. To_000008

45. Zinc1706027

46. Tox21_202327

47. Tox21_302885

48. Akos000119353

49. Ncgc00091780-01

50. Ncgc00091780-02

51. Ncgc00256439-01

52. Ncgc00259876-01

53. 2-ethylphenol 100 Microg/ml In Methanol

54. Sy012952

55. 2-ethylphenol 1000 Microg/ml In Methanol

56. Db-021047

57. Metacresol Impurity E [ep Impurity]

58. Cs-0152504

59. E0160

60. Ft-0612290

61. 2-ethylphenol, Pestanal(r), Analytical Standard

62. J-509333

63. Q27115959

64. Z1262253000

65. Jz1

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₀O
Molecular Weight	122.16 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	122.073164938 g/mol
Monoisotopic Mass	122.073164938 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	80.6
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 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

ANALYSES OF BLOOD & URINE OF 4 FEMALES OCCUPATIONALLY EXPOSED TO MIXT OF XYLENES & ETHYLBENZENE IN A HISTOLOGY LAB. APPROX 1.1-1.4% OF RETAINED ETHYLBENZENE WAS METABOLIZED TO 2-ETHYLPHENOL.

PMID:437902 ANGERER J, LEHNERT G; INT ARCH OCCUP ENVIRON HEALTH 43 (2): 145 (1979)

3 LAB TECHNICIANS EXPOSED TO ETHYLBENZENE 42 PPM & 1 EXPOSED TO 34 PPM HAD AVG STEADY STATE BLOOD LEVELS OF 0.72 + OR - 0.11 MG/L. AMT DECR. METABOLITES IDENTIFIED INCL 2-ETHYLPHENOL.

HAGEMANN J, ANGERER J; KREBSGEFAEHRDUNG ARBEISPLATZ/ARBEITSMED KOLLOQ, BER JAHRESTAG DTSCH GES ARBEITSMED, 19TH; 421 (1979)

BUILDING BLOCK

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