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2D Structure
Also known as: 2-methylpropane, 75-28-5, Propane, 2-methyl-, Trimethylmethane, 1,1-dimethylethane, R 600a
Molecular Formula
C4H10
Molecular Weight
58.12  g/mol
InChI Key
NNPPMTNAJDCUHE-UHFFFAOYSA-N
FDA UNII
BXR49TP611

Four-carbon alkanes with the formula C4H10.
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-methylpropane
2.1.2 InChI
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
2.1.3 InChI Key
NNPPMTNAJDCUHE-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)C
2.2 Other Identifiers
2.2.1 UNII
BXR49TP611
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Butanes

2. Isobutanes

2.3.2 Depositor-Supplied Synonyms

1. 2-methylpropane

2. 75-28-5

3. Propane, 2-methyl-

4. Trimethylmethane

5. 1,1-dimethylethane

6. R 600a

7. Iso-butane

8. A 31 (hydrocarbon)

9. Isobutane [nf]

10. R-600a

11. Bxr49tp611

12. Chebi:30363

13. Isobutane (nf)

14. Caswell No. 503a

15. Hsdb 608

16. Einecs 200-857-2

17. Epa Pesticide Chemical Code 097101

18. Dimethylethane

19. Unii-bxr49tp611

20. Methylpropane

21. Tert-butane

22. I-butane

23. Meb

24. H-tbu

25. Isobutane [fcc]

26. Isobutane [ii]

27. Iso-c4h10

28. 2-methylpropane, 99%

29. Isobutane [hsdb]

30. Isobutane [inci]

31. Isobutane [vandf]

32. 2-methylpropane, Puriss.

33. Isobutane [mart.]

34. Ec 200-857-2

35. Isobutane [who-dd]

36. E943b

37. (ch3)2ch-ch3

38. 2-methylpropane, 99.995%

39. Chembl2106398

40. Dtxsid1026401

41. Zinc8214586

42. Mfcd00008926

43. Akos015917447

44. Zinc256652644

45. Un 1969

46. I0090

47. D04623

48. Q407225

49. (1r,5s,9r)-tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

2.4 Create Date
2004-09-16
3 Chemical and Physical Properties
Molecular Weight 58.12 g/mol
Molecular Formula C4H10
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Exact Mass58.078250319 g/mol
Monoisotopic Mass58.078250319 g/mol
Topological Polar Surface Area0 Ų
Heavy Atom Count4
Formal Charge0
Complexity4.8
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

A study was conducted to establish whether volatile hydrocarbons, such as propane, n-butane and iso-butane, are metabolized in mice or not. In mice having inhaled these gases, isopropanol and acetone were yielded from propane, sec-butanol and methyl ethyl ketone from n-butane, and tert-butanol from iso-butane as the respective metabolites. In addition, liver microsomes were found to contain the enzymic system participating in these metabolisms. In vitro reactions with liver microsomes produced isopropanol from propane, sec-butanol from n-butane, and tert-butanol from iso-butane. It was assumed that hydrocarbons were first converted to (omega-1)-alcohols by microsomal enzyme system and then to corresponding ketones by alcohol dehydrogenase.

Tsukamoto S et al; J Toxicol Sci 10 (4): 323-32 (1985)


Isobutane is oxidatively metabolized by rat liver microsomes to its parent alcohol.

Bingham, E.; Cohrssen, B.; Powell, C.H.; Patty's Toxicology Volumes 1-9 5th ed. John Wiley & Sons. New York, N.Y. (2001)., p. V4 18