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2D Structure
Also known as: 2-acetoxyacetic acid, 13831-30-6, 2-acetyloxyacetic acid, Acetic acid, (acetyloxy)-, Acetic acid, 2-(acetyloxy)-, Acetoxuacetic acid
Molecular Formula
C4H6O4
Molecular Weight
118.09  g/mol
InChI Key
MLXDUYUQINCFFV-UHFFFAOYSA-N
FDA UNII
YMD9TFB2PG

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-acetyloxyacetic acid
2.1.2 InChI
InChI=1S/C4H6O4/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)
2.1.3 InChI Key
MLXDUYUQINCFFV-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(=O)OCC(=O)O
2.2 Other Identifiers
2.2.1 UNII
YMD9TFB2PG
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 2-acetoxyacetic Acid

2. 13831-30-6

3. 2-acetyloxyacetic Acid

4. Acetic Acid, (acetyloxy)-

5. Acetic Acid, 2-(acetyloxy)-

6. Acetoxuacetic Acid

7. (acetyloxy)acetic Acid

8. Glycolic Acid, Acetate

9. Ymd9tfb2pg

10. Nsc-72984

11. Unii-ymd9tfb2pg

12. 2-acetoxyaceticacid

13. Acetoxy Acetic Acid

14. Einecs 237-541-9

15. O-acetylglycolic Acid

16. Alpha-acetoxyacetic Acid

17. Substrate Analogue, 13

18. 2-(acetyloxy)acetic Acid

19. Acetoxyacetic Acid, 99%

20. .alpha.-acetoxyacetic Acid

21. 2-hydroxyacetic Acid Acetata

22. Schembl226224

23. Chembl2207139

24. Bdbm82195

25. Amy3826

26. Dtxsid60160578

27. Bcp32586

28. Nsc72984

29. Zinc1698817

30. Mfcd00011551

31. Nsc 72984

32. Akos001044291

33. Ds-2480

34. Db-042423

35. Cs-0155005

36. Ft-0636968

37. En300-24991

38. D81772

39. Acetic Acid, (acetyloxy)-;2-acetoxyacetic Acid

40. 831a306

41. A886265

42. J-007116

43. Q27294593

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 118.09 g/mol
Molecular Formula C4H6O4
XLogP3-0.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass118.02660867 g/mol
Monoisotopic Mass118.02660867 g/mol
Topological Polar Surface Area63.6 Ų
Heavy Atom Count8
Formal Charge0
Complexity107
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1