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2D Structure
Also known as: 540-88-5, T-butyl acetate, Acetic acid tert-butyl ester, Tert-butyl ethanoate, Acetic acid, 1,1-dimethylethyl ester, Acetic acid, tert-butyl ester
Molecular Formula
C6H12O2
Molecular Weight
116.16  g/mol
InChI Key
WMOVHXAZOJBABW-UHFFFAOYSA-N
FDA UNII
76N22HKP3X

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl acetate
2.1.2 InChI
InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3
2.1.3 InChI Key
WMOVHXAZOJBABW-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(=O)OC(C)(C)C
2.2 Other Identifiers
2.2.1 UNII
76N22HKP3X
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 540-88-5

2. T-butyl Acetate

3. Acetic Acid Tert-butyl Ester

4. Tert-butyl Ethanoate

5. Acetic Acid, 1,1-dimethylethyl Ester

6. Acetic Acid, Tert-butyl Ester

7. Tert-butylacetate

8. Texaco Lead Appreciator

9. Tert Butyl Acetate

10. 1,1-dimethylethyl Acetate

11. Nsc 59719

12. Tert.-butyl Acetate

13. 76n22hkp3x

14. Tla

15. Nsc-59719

16. 1,1-dimethyl Acetate

17. Ccris 8999

18. Hsdb 835

19. T-butylacetate

20. Butyl Acetate, Tert-

21. Einecs 208-760-7

22. Mfcd00008807

23. Brn 1699506

24. Unii-76n22hkp3x

25. Terbutyl Acetate

26. Tertbutyl Acetate

27. Tbuoac

28. Tert-buoac

29. T-buoac

30. Tertiary Butylacetate

31. Acetic Acid 1,1-dimethylethyl Ester

32. Tertiary Butyl Aceate

33. Tertiary Butyl Acetate

34. Tertiary-butyl Acetate

35. Acetic Acid Tert-butyl

36. Acetic Acid T-butyl Ester

37. Tert-butyl-[d9] Acetate

38. Dsstox_cid_2055

39. Ec 208-760-7

40. Dsstox_rid_76472

41. Acetic Acid-tert-butyl Ester

42. Dsstox_gsid_22055

43. Schembl26684

44. 4-02-00-00151 (beilstein Handbook Reference)

45. Acetic Acid Tert.-butyl Ester

46. Ch3c(o)oc(ch3)3

47. Tert-butyl Acetate, >=99%

48. T-butyl Acetate [inci]

49. Chembl3186747

50. Dtxsid1022055

51. Tert-butyl Acetate [mi]

52. Wln: 1x1&1&ov1

53. Acetic Acid,1-dimethylethyl Ester

54. Tert-butyl Acetate [hsdb]

55. Zinc388665

56. Amy11033

57. Bcp24431

58. Nsc59719

59. Tox21_301308

60. Akos009031236

61. Ncgc00255313-01

62. Cas-540-88-5

63. Ft-0621760

64. A829954

65. Q285657

66. Tert-butyl Acetate [un1123] [flammable Liquid]

67. F8880-1277

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 116.16 g/mol
Molecular Formula C6H12O2
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass116.083729621 g/mol
Monoisotopic Mass116.083729621 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity89.2
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 Metabolism/Metabolites

Butyl acetates are readily hydrolyzed to acid and alcohol in blood, liver, small intestines and respiratory passages, and this has been demonstrated in vitro in homogenates. ... /butyl acetates/

Criteria Group for Occupational Standards National Institute for Working Life; Scientific Basis for Swedish Occupational Standards XIX, Consensus report for Butyl Acetates p.23 (1998). Available from, as of October 31, 2011: https://www.inchem.org/documents/kemi/kemi/ah1998_25.pdf


A continuous 5 hr-exposure to approximately 440 ppm tert-butyl acetate in air (via a tracheal canule) resulted in continuously increasing concentrations of tert-butyl acetate and tert-butyl alcohol (metabolite of tert-butyl acetate) in the blood of rats. This accumulation of tert-butyl acetate and tert-butyl alcohol was reproduced during a continuous exposure to about 900 ppm tert-butyl acetate in air over a period of 4 hr and 15 min. After the inhalation approximately 50% of the blood level of tert-butyl acetate decreased within 45 min, but that of tert-butyl alcohol remained unchanged at a high level.

PMID:7917504 Groth G, Freundt KJ.; Hum Exp Toxicol 13 (7): 478-80 (1994)


4.2 Biological Half-Life

... When tert-butyl acetate was added to human blood samples the... /half-life/ was 300 minutes.

Criteria Group for Occupational Standards National Institute for Working Life; Scientific Basis for Swedish Occupational Standards XIX, Consensus report for Butyl Acetates p.23 (1998). Available from, as of October 31, 2011: https://www.inchem.org/documents/kemi/kemi/ah1998_25.pdf


4.3 Mechanism of Action

... /tert-Butyl acetate/ behaved as inhibitor of acetylcholine when it combined with the acetylcholine receptor on the muscle.

PMID:4381662 Takagi K, Takayanagi I; J Pharm Pharmacol 18 (12): 795-800 (1966)