CAS 542-08-5

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2 End Use APIs
6 Related Intermediates

Chemistry

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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

CAS 542-08-5

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 Formula	C₇H₁₂O₃
Molecular Weight	144.17 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	43.4
Heavy Atom Count	10
Formal Charge	0
Complexity	138
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