CAS 1193-55-1

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Also known as: 1193-55-1, 2-methyl-1,3-cyclohexanedione, 1,3-cyclohexanedione, 2-methyl-, 1,3-dimethylcycloadipic ketone, Mfcd00001587, 1-methyl-2,6-cyclohexanedione

Molecular Formula

C₇H₁₀O₂

Molecular Weight

126.15 g/mol

InChI Key

VSGJHHIAMHUZKF-UHFFFAOYSA-N

1 2D Structure

CAS 1193-55-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methylcyclohexane-1,3-dione

2.1.2 InChI

InChI=1S/C7H10O2/c1-5-6(8)3-2-4-7(5)9/h5H,2-4H2,1H3

2.1.3 InChI Key

VSGJHHIAMHUZKF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1C(=O)CCCC1=O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2-mchd

2. 2-methyl-1,3-cyclohexanedione

2.2.2 Depositor-Supplied Synonyms

1. 1193-55-1

2. 2-methyl-1,3-cyclohexanedione

3. 1,3-cyclohexanedione, 2-methyl-

4. 1,3-dimethylcycloadipic Ketone

5. Mfcd00001587

6. 1-methyl-2,6-cyclohexanedione

7. 2-methyl-1,3-cyclohexandione

8. Ghl.pd_mitscher_leg0.98

9. 2-methyl-cyclohexane-1,3-dione

10. Einecs 214-773-9

11. 2-methylcyclohexan-1,3-dione

12. Benzil-related Compound, 51

13. Schembl677600

14. Chembl191688

15. 2-methyl Cyclohexane-1,3-dione

16. Bdbm22772

17. Dtxsid90152406

18. Act02928

19. Amy18839

20. Nsc54460

21. Nsc 54460

22. Nsc-54460

23. Akos005256698

24. Zinc100001009

25. 2-methyl-1,3-cyclohexanedione, 97%

26. Cs-w019564

27. Ds-14522

28. Sy036390

29. Db-021315

30. Ft-0613033

31. M1133

32. F19547

33. A804263

34. W-108516

35. Q63395476

36. 70v

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₀O₂
Molecular Weight	126.15 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	126.068079557 g/mol
Monoisotopic Mass	126.068079557 g/mol
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	133
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