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CAS 185815-59-2
Also known as: 185815-59-2, 4-isobutyldihydro-2h-pyran-2,6(3h)-dione, 4-(2-methylpropyl)oxane-2,6-dione, 2h-pyran-2,6(3h)-dione, dihydro-4-(2-methylpropyl)-, 3-isobutyl glutaric anhydride, 3-isobutyl-glutaric anhydride
Molecular Formula
C9H14O3
Molecular Weight
170.21  g/mol
InChI Key
XLSGYCWYKZCYCK-UHFFFAOYSA-N

1 2D Structure

CAS 185815-59-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-(2-methylpropyl)oxane-2,6-dione
2.1.2 InChI
InChI=1S/C9H14O3/c1-6(2)3-7-4-8(10)12-9(11)5-7/h6-7H,3-5H2,1-2H3
2.1.3 InChI Key
XLSGYCWYKZCYCK-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)CC1CC(=O)OC(=O)C1
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 185815-59-2

2. 4-isobutyldihydro-2h-pyran-2,6(3h)-dione

3. 4-(2-methylpropyl)oxane-2,6-dione

4. 2h-pyran-2,6(3h)-dione, Dihydro-4-(2-methylpropyl)-

5. 3-isobutyl Glutaric Anhydride

6. 3-isobutyl-glutaric Anhydride

7. Schembl338034

8. 3-isobutylglutaric Acid Anhydride

9. Amy3881

10. Dtxsid30467187

11. Act12389

12. Mfcd27946568

13. Akos023203260

14. Zinc100051430

15. Ds-7390

16. Da-34845

17. Cs-0154236

18. Ft-0715509

19. C73571

20. A880702

21. 4-(2-methylpropyl)tetrahydropyran-2,6-dione (3-isobutylglutaric Anhydride)

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 170.21 g/mol
Molecular Formula C9H14O3
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass170.094294304 g/mol
Monoisotopic Mass170.094294304 g/mol
Topological Polar Surface Area43.4 Ų
Heavy Atom Count12
Formal Charge0
Complexity180
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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