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2D Structure
Also known as: 542-08-5, Isopropyl 3-oxobutanoate, Butanoic acid, 3-oxo-, 1-methylethyl ester, Propan-2-yl 3-oxobutanoate, 38gtb2c6xc, 3-oxo-butyric acid isopropyl ester
Molecular Formula
C7H12O3
Molecular Weight
144.17  g/mol
InChI Key
GVIIRWAJDFKJMJ-UHFFFAOYSA-N
FDA UNII
38GTB2C6XC

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
propan-2-yl 3-oxobutanoate
2.1.2 InChI
InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3
2.1.3 InChI Key
GVIIRWAJDFKJMJ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)OC(=O)CC(=O)C
2.2 Other Identifiers
2.2.1 UNII
38GTB2C6XC
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 542-08-5

2. Isopropyl 3-oxobutanoate

3. Butanoic Acid, 3-oxo-, 1-methylethyl Ester

4. Propan-2-yl 3-oxobutanoate

5. 38gtb2c6xc

6. 3-oxo-butyric Acid Isopropyl Ester

7. Mfcd00043933

8. Acetoacetic Acid Isopropyl Ester

9. Unii-38gtb2c6xc

10. Einecs 208-798-4

11. 3-oxobutanoic Acid 1-methylethyl Ester

12. Isopropyl Acetylacetate

13. Isopropyl3-oxobutanoate

14. Isopropyl 3-oxobutyrate

15. 1-methylethyl Acetoacetate

16. Ec 208-798-4

17. Acetoacetic Acid Isopropylester

18. Schembl182320

19. Dtxsid7060253

20. Acetoacetic Acid, Isopropyl Ester

21. 3-oxobutyric Acid Isopropyl Ester

22. Isopropyl Acetoacetate [mi]

23. Propan-2-yl 3-oxidanylidenebutanoate

24. 3-oxobutanoic Acid Propan-2-yl Ester

25. Acetoacetic Acid Isopropyl Este

26. Akos000120809

27. As-15049

28. Sy003452

29. Cs-0179766

30. Ft-0621776

31. I0826

32. En300-20863

33. A830035

34. W-105657

35. Q27256784

36. Isopropyl Acetoacetate, Lonza Quality, >=99.0% (gc)

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 144.17 g/mol
Molecular Formula C7H12O3
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area43.4
Heavy Atom Count10
Formal Charge0
Complexity138
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1