CAS 91526-18-0

1 2D Structure

CAS 91526-18-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one

2.1.2 InChI

InChI=1S/C5H6O4/c1-3-4(2-6)9-5(7)8-3/h6H,2H2,1H3

2.1.3 InChI Key

JEQSUJXHFAXJOW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(OC(=O)O1)CO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 91526-18-0

2. 1,3-dioxol-2-one, 4-(hydroxymethyl)-5-methyl-

3. 4-hydroxymethyl-5-methyl-1,3-dioxol-2-one

4. 4-hydroxymethyl-5-methyl-[1,3]dioxol-2-one

5. Schembl26415

6. Dtxsid10440953

7. Bcp13029

8. Mfcd12165896

9. Zinc38972853

10. Akos015995479

11. Cs-w004926

12. Sb41037

13. Ac-25908

14. Da-17039

15. Ds-14496

16. Ft-0696490

17. 4-hydroxymethyl-5-methyl-1,3-dioxolen-2-one

18. 4-hydroxymethyl-5-methyl-2-oxo-1,3-dioxole

19. 4-(hydroxymethyl)-5-methyl-l,3-dioxol-2-one

20. 5-methyl-4-hydroxymethyl-2-oxo-1,3-dioxolene

21. (5-methyl-2-oxo-1,3-dioxolen-4-yl)methyl Alcohol

22. J-520489

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₅H₆O₄
Molecular Weight	130.10 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	130.02660867 g/mol
Monoisotopic Mass	130.02660867 g/mol
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	170
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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