CAS 624-45-3

Chemistry

Chemistry

Also known as: 624-45-3, Methyl 4-oxopentanoate, Methyllevulinate, Pentanoic acid, 4-oxo-, methyl ester, Levulinic acid methyl ester, Levulinic acid, methyl ester

Molecular Formula

C₆H₁₀O₃

Molecular Weight

130.14 g/mol

InChI Key

UAGJVSRUFNSIHR-UHFFFAOYSA-N

FDA UNII

3Q95S830W6

methyl levulinate is a natural product found in Astragalus mongholicus and Astragalus membranaceus with data available.

1 2D Structure

CAS 624-45-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-oxopentanoate

2.1.2 InChI

InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3

2.1.3 InChI Key

UAGJVSRUFNSIHR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)CCC(=O)OC

2.2 Other Identifiers

2.2.1 UNII

3Q95S830W6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Levulinic Acid, Methyl Ester

2. Methyl-4-oxopentanoate

3. Methyl-4-oxovalerate

2.3.2 Depositor-Supplied Synonyms

1. 624-45-3

2. Methyl 4-oxopentanoate

3. Methyllevulinate

4. Pentanoic Acid, 4-oxo-, Methyl Ester

5. Levulinic Acid Methyl Ester

6. Levulinic Acid, Methyl Ester

7. Methyl 4-oxovalerate

8. 4-oxo-pentanoic Acid Methyl Ester

9. Mfcd00017499

10. 4-oxovaleric Acid Methyl Ester

11. C6h10o3

12. Nsc-24874

13. 3q95s830w6

14. Methyl Beta-acetylpropionate; Nsc 24874

15. Methyl Levulate

16. Me Ester

17. Unii-3q95s830w6

18. Einecs 210-846-4

19. Nsc 24874

20. Methyl 4-oxo-pentanoate

21. Ai3-00643

22. Methyl 4-oxopentanoate #

23. Schembl134985

24. Methyl Levulinate, >=98.0%

25. Fema No. 4478

26. Uagjvsrufnsihr-uhfffaoysa-

27. Dtxsid80211455

28. Chebi:173521

29. Nsc24874

30. Zinc1615347

31. Methyl Ester Of 4-oxopentanoic Acid

32. Bbl011529

33. Stl146645

34. Methyl .beta.-acetylpropionate

35. Akos005720780

36. 4-oxopentanoic Acid Methyl Este

37. As-56854

38. Sy048239

39. Db-054168

40. Cs-0023754

41. Ft-0632629

42. L0044

43. H11992

44. J-522613

45. Q27257899

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₀O₃
Molecular Weight	130.14 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	130.062994177 g/mol
Monoisotopic Mass	130.062994177 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	118
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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