CAS 24085-06-1

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Also known as: 24085-06-1, (5-acetyl-2-acetyloxyphenyl)methyl acetate, 3-acetoxymethyl-4-acetoxyacetophenone, 4-acetoxy-3-acetoxymethylacetophenone, 4-acetoxy-3-(acetoxymethyl)acetophenone, 3-acetoxymethyl-4-acetoxyacetophenon

Molecular Formula

C₁₃H₁₄O₅

Molecular Weight

250.25 g/mol

InChI Key

FMKMEWWKBLDKST-UHFFFAOYSA-N

FDA UNII

D9G7LF8YT8

1 2D Structure

CAS 24085-06-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5-acetyl-2-acetyloxyphenyl)methyl acetate

2.1.2 InChI

InChI=1S/C13H14O5/c1-8(14)11-4-5-13(18-10(3)16)12(6-11)7-17-9(2)15/h4-6H,7H2,1-3H3

2.1.3 InChI Key

FMKMEWWKBLDKST-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C1=CC(=C(C=C1)OC(=O)C)COC(=O)C

2.2 Other Identifiers

2.2.1 UNII

D9G7LF8YT8

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-acetoxy-3-acetoxymethylacetophenone

2. Aamap

2.3.2 Depositor-Supplied Synonyms

1. 24085-06-1

2. (5-acetyl-2-acetyloxyphenyl)methyl Acetate

3. 3-acetoxymethyl-4-acetoxyacetophenone

4. 4-acetoxy-3-acetoxymethylacetophenone

5. 4-acetoxy-3-(acetoxymethyl)acetophenone

6. 3-acetoxymethyl-4-acetoxyacetophenon

7. D9g7lf8yt8

8. Ethanone, 1-(4-(acetyloxy)-3-((acetyloxy)methyl)phenyl)-

9. Ccris 3460

10. 4'-hydroxy-3'-(hydroxymethyl)acetophenone Diacetate

11. 4-acetoxy-3-acetoxy-methyl-acetophenone

12. Brn 1985983

13. Acetic Acid, 2-acetoxy-5-acetylphenyl Ester

14. 1-(4-(acetyloxy)-3-((acetyloxy)methyl)phenyl)ethanone

15. Acetophenone, 4'-hydroxy-3'-(hydroxymethyl)-, Diacetate

16. Unii-d9g7lf8yt8

17. Ec 607-317-9

18. Dtxsid8075207

19. Schembl11110793

20. 2-acetoxy-5-acetylbenzyl Acetate

21. Zinc248662

22. Stk831901

23. 5-acetyl-2-(acetyloxy)benzyl Acetate

24. Akos000523359

25. 3'-acetoxymethyl-4'-acetoxyacetophenone

26. 4-acetyl-2-(acetoxymethyl)phenol Acetate

27. Db-092928

28. Acetic Acid 2-acetoxy-5-acetyl-benzyl Ester

29. Cs-0333506

30. Ft-0661098

31. Ab00087784-01

32. 4-acetoxy-3-((acetoxy)methyl)acetophenone

33. Sr-01000945250

34. Sr-01000945250-1

35. Brd-k65633724-001-01-8

2.4 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₄O₅
Molecular Weight	250.25 g/mol
XLogP3	1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	250.08412354 g/mol
Monoisotopic Mass	250.08412354 g/mol
Topological Polar Surface Area	69.7 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	336
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