CAS 40834-42-2

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3 Related Intermediates

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Also known as: 40834-42-2, 5-hydroxy-4-methyl-2(5h)furanone, 5-hydroxy-4-methyl-2(5h)-furanone, 2-hydroxy-3-methyl-2h-furan-5-one, 2(5h)-furanone, 5-hydroxy-4-methyl-, 5-hydroxy-4-methyl-2,5-dihydrofuran-2-one

Molecular Formula

C₅H₆O₃

Molecular Weight

114.10 g/mol

InChI Key

XRNPHZPFAWLRNJ-UHFFFAOYSA-N

1 2D Structure

CAS 40834-42-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxy-3-methyl-2H-furan-5-one

2.1.2 InChI

InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,5,7H,1H3

2.1.3 InChI Key

XRNPHZPFAWLRNJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=O)OC1O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 40834-42-2

2. 5-hydroxy-4-methyl-2(5h)furanone

3. 5-hydroxy-4-methyl-2(5h)-furanone

4. 2-hydroxy-3-methyl-2h-furan-5-one

5. 2(5h)-furanone, 5-hydroxy-4-methyl-

6. 5-hydroxy-4-methyl-2,5-dihydrofuran-2-one

7. Mfcd07782086

8. 5-hydroxy-4-methyl-2[5h]-furanone

9. 5-hydroxy-4-methyl-5h-furan-2-one

10. 4-methyl-5-hydroxy-2(5h)-furanone

11. Ec 609-869-6

12. Schembl363396

13. 4-hydroxy-3-methylbut-2-enolide

14. Dtxsid30961251

15. Act02807

16. Amy11083

17. Bcp22811

18. Ac-505

19. Geo-03047

20. 4-methyl-5-hydroxyfuran-2(5h)-one

21. Akos006284931

22. Bcp9000185

23. Ds-1694

24. Sb40605

25. Sy104829

26. Db-029160

27. Cs-0050459

28. Ft-0601904

29. 834h422

30. A825305

31. J-509619

32. 2(5h)-furanone, 5-hydroxy-4-methyl (intermediates Of Isotretinoin)

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₅H₆O₃
Molecular Weight	114.10 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	114.031694049 g/mol
Monoisotopic Mass	114.031694049 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	148
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1