CAS 22502-03-0

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Also known as: 2-methoxyethyl 3-oxobutanoate, 22502-03-0, 2-methoxyethylacetoacetate, Acetoacetic acid 2-methoxyethyl ester, Butanoic acid, 3-oxo-, 2-methoxyethyl ester, Mfcd00009648

Molecular Formula

C₇H₁₂O₄

Molecular Weight

160.17 g/mol

InChI Key

PLHCSZRZWOWUBW-UHFFFAOYSA-N

FDA UNII

FN4CYZ9PV8

1 2D Structure

CAS 22502-03-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methoxyethyl 3-oxobutanoate

2.1.2 InChI

InChI=1S/C7H12O4/c1-6(8)5-7(9)11-4-3-10-2/h3-5H2,1-2H3

2.1.3 InChI Key

PLHCSZRZWOWUBW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)CC(=O)OCCOC

2.2 Other Identifiers

2.2.1 UNII

FN4CYZ9PV8

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2-methoxyethyl 3-oxobutanoate

2. 22502-03-0

3. 2-methoxyethylacetoacetate

4. Acetoacetic Acid 2-methoxyethyl Ester

5. Butanoic Acid, 3-oxo-, 2-methoxyethyl Ester

6. Mfcd00009648

7. Fn4cyz9pv8

8. Einecs 245-043-8

9. Methoxyethyl Acetoacetate

10. Unii-fn4cyz9pv8

11. Ec 245-043-8

12. 2-methyoxyethyl Acetoacetate

13. 2-methoxyethyl3-oxobutanoate

14. 2-methoxyethyl-3-oxobutanoate

15. Schembl410988

16. 2-methoxyethyl 3-oxobutanoate #

17. Dtxsid20177026

18. Amy25617

19. Bcp21149

20. Akos000120251

21. Cs-w016168

22. As-59795

23. Sy049972

24. Ft-0612839

25. Ft-0621770

26. En300-20225

27. J-014741

28. F0001-0791

29. 2-methoxyethyl Acetoacetate, Lonza Quality, >=97.5% (gc)

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₂O₄
Molecular Weight	160.17 g/mol
XLogP3	-0.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	52.6
Heavy Atom Count	11
Formal Charge	0
Complexity	141
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

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