1-Butanol, 3-methyl-, 1-acetate

Synopsis, Chemistry

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Also known as: 3-methylbutyl acetate, Isopentyl acetate, 123-92-2, Isopentyl ethanoate, 3-methylbutyl ethanoate, Isoamyl ethanoate

Molecular Formula

C₇H₁₄O₂

Molecular Weight

130.18 g/mol

InChI Key

MLFHJEHSLIIPHL-UHFFFAOYSA-N

FDA UNII

Z135787824

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

1 2D Structure

1-Butanol, 3-methyl-, 1-acetate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methylbutyl acetate

2.1.2 InChI

InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3

2.1.3 InChI Key

MLFHJEHSLIIPHL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CCOC(=O)C

2.2 Other Identifiers

2.2.1 UNII

Z135787824

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Isopentyl Acetate

2. Isopentylacetate

2.3.2 Depositor-Supplied Synonyms

1. 3-methylbutyl Acetate

2. Isopentyl Acetate

3. 123-92-2

4. Isopentyl Ethanoate

5. 3-methylbutyl Ethanoate

6. Isoamyl Ethanoate

7. Iso-amyl Acetate

8. 3-methyl-1-butyl Acetate

9. Amylacetic Ester

10. I-amyl Acetate

11. Isopentyl Alcohol, Acetate

12. 3-methyl-1-butanol Acetate

13. 1-butanol, 3-methyl-, Acetate

14. 2-methylbutyl Ethanoate

15. Acetic Acid, Isopentyl Ester

16. Acetic Acid 3-methylbutyl Ester

17. Amyl Acetate, Common

18. Acetic Acid, 3-methylbutyl Ester

19. 3-methyl-1-butanol, Acetate

20. Fema No. 2055

21. Isoamylester Kyseliny Octove

22. Nsc 9260

23. 1-butanol, 3-methyl-, 1-acetate

24. Acetic Acid Isoamyl Ester

25. 3-methyl-but-1-yl Acetate

26. 3-methyl-1-butanyl Acetate

27. Chebi:31725

28. 3-methyl Butyl Ester Acetic Acid

29. Acetic Acid 3-methyl-butyl Ester

30. Nsc-9260

31. Ch3c(o)o(ch2)2ch(ch3)2

32. Dsstox_cid_5453

33. Dsstox_rid_77792

34. Dsstox_gsid_25453

35. Z135787824

36. Beta-methylbutyl Acetate

37. Fema Number 2055

38. Isoamyl Acetate (natural)

39. Cas-123-92-2

40. Ccris 6051

41. Hsdb 1818

42. Isoamyl Alcohol Acetate

43. Einecs 204-662-3

44. Isoamylester Kyseliny Octove [czech]

45. Mfcd00008946

46. Brn 1744750

47. Isoamylacetat

48. I-pentylacetate

49. Ai3-00576

50. 3-methyl-1-butanol 1-acetate

51. Acetate D'isoamyle

52. Amyl Acetate Ester

53. 3-methylbutyl Ester Of Acetic Acid

54. Acetate D'isopentyle

55. Acetic Acid 3-methyl-1-butyl Ester

56. Unii-z135787824

57. Nat. Isoamyl Acetate

58. Beta-methyl Butyl Acetate

59. Iso Amyl Acetate Natural

60. Acetate De 3-methylbutyle

61. Acetic Acid, Isoamyl Ester

62. Ec 204-662-3

63. Isopentyl Ester Acetic Acid

64. .beta.-methyl Butyl Acetate

65. In Commercial Practice Amyl Invariably Means Isoamyl, Unless It Is Prefaced By The N- For Normal

66. Schembl27086

67. Isoamyl Acetate [mi]

68. 4-02-00-00157 (beilstein Handbook Reference)

69. Mls002454411

70. Chembl42013

71. Isoamyl Acetate [fcc]

72. Isoamyl Acetate [fhfi]

73. Isoamyl Acetate [hsdb]

74. Isoamyl Acetate [inci]

75. Qspl 103

76. Acetic Acid-3-methylbutyl Ester

77. Dtxsid9025453

78. Fema 2055

79. Acetic Acid 3-methyl Butyl Ester

80. Isoamyl Acetate [who-dd]

81. Nsc9260

82. Isopentyl Acetate, Lr, >=95%

83. Hms2270g21

84. Wln: 1y1 & 2ov1

85. Zinc388082

86. Jargonelle Pear Essence (salt/mix)

87. Tox21_201257

88. Tox21_300373

89. Stl280371

90. Isopentyl Acetate, Analytical Standard

91. Akos000269068

92. Isoamyl Acetate, >=95%, Fcc, Fg

93. Isopentyl Acetate, Anhydrous, >=99%

94. Isopentyl Acetate, Reagent Grade, 98%

95. Ncgc00091500-01

96. Ncgc00091500-02

97. Ncgc00091500-03

98. Ncgc00254385-01

99. Ncgc00258809-01

100. Bs-19548

101. Smr001253743

102. A0033

103. A0264

104. Ft-0621746

105. Isoamyl Acetate, Natural, >=97%, Fcc, Fg

106. Isopentyl Acetate, Saj First Grade, >=93.0%

107. Isopentyl Acetate, Saj Special Grade, >=98.0%

108. A805166

109. Q221307

110. J-004996

111. Isopentyl Acetate, 99%, Cont. Ca 10% Other Isomers

112. Acetic Acid-3-methylbutyl Ester 1000 Microg/ml In Methanol

113. Isoamyl Acetate, Natural, 70% Isoamyl Acetate Basis, >=97%

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₄O₂
Molecular Weight	130.18 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
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	86.9
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 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