CAS 91342-74-4

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3 End Use APIs
13 Related Intermediates

Chemistry

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Also known as: 91342-74-4, 3-[(dimethylamino)methyl]-5-methylhexan-2-one, 3-(n,n-dimethylaminomethyl)-5-methyl-2-hexanone, 3-dimethylaminomethyl-5-methyl-hexan-2-one, 3-((dimethylamino)methyl)-5-methyl-hexan-2-one, 3-[(dimethylamino)methyl]-5-methyl-hexan-2-one

Molecular Formula

C₁₀H₂₁NO

Molecular Weight

171.28 g/mol

InChI Key

QCDJYGZCMGEQNF-UHFFFAOYSA-N

1 2D Structure

CAS 91342-74-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(dimethylamino)methyl]-5-methylhexan-2-one

2.1.2 InChI

InChI=1S/C10H21NO/c1-8(2)6-10(9(3)12)7-11(4)5/h8,10H,6-7H2,1-5H3

2.1.3 InChI Key

QCDJYGZCMGEQNF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CC(CN(C)C)C(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 91342-74-4

2. 3-[(dimethylamino)methyl]-5-methylhexan-2-one

3. 3-(n,n-dimethylaminomethyl)-5-methyl-2-hexanone

4. 3-dimethylaminomethyl-5-methyl-hexan-2-one

5. 3-((dimethylamino)methyl)-5-methyl-hexan-2-one

6. 3-[(dimethylamino)methyl]-5-methyl-hexan-2-one

7. 3-(dimethylaminomethyl)-5-methyl-2-hexanone

8. 3-dimethylaminomethyl-5-methylhexan-2-one

9. Unii-abf5vhy44n

10. Abf5vhy44n

11. Schembl234393

12. Dtxsid50697484

13. Bcp20525

14. Mfcd22683881

15. As-19972

16. Db-098993

17. Cs-0023418

18. Ft-0774668

19. 3-((dimethylamino)methyl)-5-methyl-2-hexanone

20. 3-[(dimethylamino)methy]-5-methylhexan-2-one

21. F20654

22. 2-hexanone, 3-((dimethylamino)methyl)-5-methyl-

23. A860529

24. 3-((dimethylamino)methyl)-5-methylhexan-2-one;3-(dimethylaminomethyl)-5-methyl-2-hexanone

2.3 Create Date

2011-10-30

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₂₁NO
Molecular Weight	171.28 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	171.162314293 g/mol
Monoisotopic Mass	171.162314293 g/mol
Topological Polar Surface Area	20.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	141
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