MolPort-001-783-795

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Also known as: Amyl acetate, 628-63-7, N-amyl acetate, N-pentyl acetate, Acetic acid, pentyl ester, Amyl acetic ester

Molecular Formula

C₇H₁₄O₂

Molecular Weight

130.18 g/mol

InChI Key

PGMYKACGEOXYJE-UHFFFAOYSA-N

FDA UNII

92Q24NH7AS

Pentyl acetate is a metabolite found in or produced by Saccharomyces cerevisiae.

1 2D Structure

MolPort-001-783-795

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

pentyl acetate

2.1.2 InChI

InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3

2.1.3 InChI Key

PGMYKACGEOXYJE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCOC(=O)C

2.2 Other Identifiers

2.2.1 UNII

92Q24NH7AS

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Amyl Acetate

2.3.2 Depositor-Supplied Synonyms

1. Amyl Acetate

2. 628-63-7

3. N-amyl Acetate

4. N-pentyl Acetate

5. Acetic Acid, Pentyl Ester

6. Amyl Acetic Ester

7. 1-pentyl Acetate

8. N-pentyl Ethanoate

9. Birnenoel

10. Pent-acetate

11. Acetic Acid, Amyl Ester

12. Amyl Acetic Ether

13. Pent-acetate 28

14. 1-pentanol Acetate

15. Acetic Acid Pentyl Ester

16. Amylazetat

17. Octan Amylu

18. Acetate D'amyle

19. Primary Amyl Acetate

20. Pentyl Ethanoate

21. Amylester Kyseliny Octove

22. Acetic Acid N-amyl Ester

23. 1-acetoxypentane

24. Nsc 7923

25. 1-pentanol, Acetate

26. Acetic Acid, N-pentyl Ester

27. 92q24nh7as

28. 828-63-7

29. Chebi:87362

30. Nsc-7923

31. Dsstox_cid_7263

32. Prim-amyl Acetate

33. Dsstox_rid_78375

34. Dsstox_gsid_27263

35. Amylazetat [german]

36. Holiday Pet Repellent

37. Holiday Repellent Dust

38. Octan Amylu [polish]

39. Caswell No. 049a

40. N-amyl Acetate, Normal

41. Acetate D'amyle [french]

42. Amyl Acetate, N-

43. Cas-628-63-7

44. Dymon Swh Wasp & Hornet Spray

45. Hsdb 5126

46. Amylester Kyseliny Octove [czech]

47. N-amyl Acetate, Normal (natural)

48. Einecs 211-047-3

49. Un1104

50. Amyl Acetate (commercial)

51. Epa Pesticide Chemical Code 000169

52. Pentyl Ester Of Acetic Acid

53. Brn 1744753

54. Pentylethanoate

55. Unii-92q24nh7as

56. N-pentylacetate

57. Amyl Acetates

58. Ai3-02729

59. Acetic Acid Amyl

60. N Amyl Acetate

61. Mfcd00009500

62. Pentyl Acetate, 99%

63. Acetic Acid Amyl Ester

64. Acetic Acid, N-amyl Ester

65. Amyl Acetate [ii]

66. Un 1104 (related)

67. Amyl Acetate [inci]

68. Schembl10663

69. Amyl Acetate (mixed Isomers)

70. 4-02-00-00152 (beilstein Handbook Reference)

71. Wln: 5ov1

72. Amyl Acetate [mart.]

73. Chembl47769

74. Amyl Acetate, >=99%, Fg

75. N-amyl Acetate [hsdb]

76. Dtxsid1027263

77. Nsc7923

78. Pentyl Acetate, Analytical Standard

79. Zinc1586314

80. Tox21_201628

81. Tox21_300360

82. Lmfa07010176

83. Stl268857

84. Akos009031544

85. Ncgc00248005-01

86. Ncgc00248005-02

87. Ncgc00254285-01

88. Ncgc00259177-01

89. Acetic Acid, Pentyl Ester (mixed Isomers)

90. A0021

91. Amyl Acetates [un1104] [flammable Liquid]

92. A834045

93. Pentyl Acetate, Puriss. P.a., >=98.5% (gc)

94. Q416972

95. J-003589

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₄O₂
Molecular Weight	130.18 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	130.099379685 g/mol
Monoisotopic Mass	130.099379685 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	79
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 Therapeutic Uses

Medication: n-amyl acetate serves therapeutically as an anti-inflammatory agent ... .

Clayton, G.D., F.E. Clayton (eds.) Patty's Industrial Hygiene and Toxicology. Volumes 2A, 2B, 2C, 2D, 2E, 2F: Toxicology. 4th ed. New York, NY: John Wiley & Sons Inc., 1993-1994., p. 2985

5 Pharmacology and Biochemistry

5.1 Biological Half-Life

No reports found; [TDR, p. 95]

TDR - Ryan RP, Terry CE, Leffingwell SS (eds). Toxicology Desk Reference: The Toxic Exposure and Medical Monitoring Index, 5th Ed. Washington DC: Taylor & Francis, 1999., p. 95