CAS 67911-21-1

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Also known as: 67911-21-1, Caronic anhydride, 3-oxabicyclo[3.1.0]hexane-2,4-dione, 6,6-dimethyl-, 3,3-dimethyl-1,2-cyclopropanedicarboxylic anhydride, 6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione; caronic anhydride, (1r,5s)-6,6-dimethyl-3-oxabicyclo(3.1.0)hexane-2,4-dione

Molecular Formula

C₇H₈O₃

Molecular Weight

140.14 g/mol

InChI Key

QKAHKEDLPBJLFD-UHFFFAOYSA-N

1 2D Structure

CAS 67911-21-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione

2.1.2 InChI

InChI=1S/C7H8O3/c1-7(2)3-4(7)6(9)10-5(3)8/h3-4H,1-2H3

2.1.3 InChI Key

QKAHKEDLPBJLFD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(C2C1C(=O)OC2=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 67911-21-1

2. Caronic Anhydride

3. 3-oxabicyclo[3.1.0]hexane-2,4-dione, 6,6-dimethyl-

4. 3,3-dimethyl-1,2-cyclopropanedicarboxylic Anhydride

5. 6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione; Caronic Anhydride

6. (1r,5s)-6,6-dimethyl-3-oxabicyclo(3.1.0)hexane-2,4-dione

7. Ec 614-164-1

8. Schembl3381973

9. Dtxsid40438803

10. Act08466

11. Albb-007822

12. Bbl013304

13. Mfcd09032992

14. Mfcd09751198

15. Stk504828

16. Akos005171679

17. Am61643

18. Ds-17876

19. Sy014553

20. Db-011637

21. Bb 0260142

22. Cs-0015906

23. Ft-0658766

24. En300-82369

25. A835932

26. 6,6-dimethyl-3-oxabicyclo[3.1.0]hex-2,4-dione

27. 3,3-dimethyl-1,2-cyclopropane Dicarboxylic Anhydride

28. 3,3-dimethyl-1,2-cyclopropanedicarboxylic Acid Anhydride

29. (2r,4r)-methyl 4-hydroxypyrrolidine-2-carboxylate(hydrochloride Form)

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₇H₈O₃
Molecular Weight	140.14 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	140.047344113 g/mol
Monoisotopic Mass	140.047344113 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	207
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1