MolPort-001-783-396

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1 EDQM Standards, 1 USP Standards, 1 Other Ref. Standards

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Also known as: Methyl octadecanoate, 112-61-8, Octadecanoic acid, methyl ester, Stearic acid methyl ester, Stearic acid, methyl ester, Metholene 2218

Molecular Formula

C₁₉H₃₈O₂

Molecular Weight

298.5 g/mol

InChI Key

HPEUJPJOZXNMSJ-UHFFFAOYSA-N

FDA UNII

8D4NXF3ZH7

methyl stearate is a natural product found in Cinnamomum kotoense, Hedysarum polybotrys, and other organisms with data available.

1 2D Structure

MolPort-001-783-396

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl octadecanoate

2.1.2 InChI

InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3

2.1.3 InChI Key

HPEUJPJOZXNMSJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCC(=O)OC

2.2 Other Identifiers

2.2.1 UNII

8D4NXF3ZH7

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Methyl Octadecanoate

2. 112-61-8

3. Octadecanoic Acid, Methyl Ester

4. Stearic Acid Methyl Ester

5. Stearic Acid, Methyl Ester

6. Metholene 2218

7. Kemester 9718

8. Methyl N-octadecanoate

9. Kemester 9018

10. Emery 2218

11. N-octadecanoic Acid Methyl Ester

12. Methyl Stearate-1-13c

13. Methylstearate

14. Nsc 9418

15. Octadecanoic Acid,methyl Ester

16. Kemester 4516

17. Mfcd00009005

18. 8d4nxf3zh7

19. Methyl Ester Of Octadecanoic Acid

20. N-octadecanoic Acid, Methyl Ester

21. Nsc-9418

22. We(1:0/18:0)

23. Hsdb 2901

24. Einecs 203-990-4

25. Unii-8d4nxf3zh7

26. Brn 1786213

27. Ai3-07960

28. Ec 203-990-4

29. Methyl Stearate-[13c18]

30. Schembl39262

31. Methyl Stearate [ii]

32. 4-02-00-01216 (beilstein Handbook Reference)

33. Octadecanoic Acid Methyl Ester

34. Octadecanoic Acid-methyl Ester

35. Methyl Stearate [hsdb]

36. Methyl Stearate [inci]

37. Wln: 17vo1

38. Dtxsid2047640

39. Methyl Stearate, >=96%, Fg

40. Methyl Stearate, ~99% (gc)

41. Chebi:69188

42. Methyl Stearate [usp-rs]

43. Nsc9418

44. Cs-d1357

45. Hy-b1934

46. Methyl Stearate, Analytical Standard

47. Lmfa07010474

48. S5756

49. Stl281377

50. Zinc67913216

51. Akos015901560

52. Stearic Acid Methyl Ester [mi]

53. Ac-35013

54. Bs-43767

55. Sy027457

56. Methyl Stearate [standard Material For Gc]

57. Db-003728

58. Octadecanoic Acid Methyl Ester (fame Mix)

59. Ft-0628807

60. Ft-0672122

61. S0080

62. S0312

63. A894565

64. 4-methoxy-benzenecarbodithioicacidmethylester

65. J-010357

66. W-108643

67. Q27137527

68. 6a62cf35-4d1c-47c0-8186-cab436c59c3f

69. Methyl Stearate, Certified Reference Material, Tracecert(r)

70. Octadecanoic Acid-methyl Ester 100 Microg/ml In Methanol

71. Methyl Stearate, European Pharmacopoeia (ep) Reference Standard

72. Methyl Stearate, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₃₈O₂
Molecular Weight	298.5 g/mol
XLogP3	9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	17
Exact Mass	298.287180451 g/mol
Monoisotopic Mass	298.287180451 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	214
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