1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-ethyl-1-methylazepan-2-one

2.1.2 InChI

InChI=1S/C9H17NO/c1-3-8-6-4-5-7-10(2)9(8)11/h8H,3-7H2,1-2H3

2.1.3 InChI Key

TWJZVJYUCAHEGB-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 59891-41-7

2. Einecs 261-974-2

3. Refchem:93853

4. 261-974-2

5. 3-ethyl-1-methylazepan-2-one

6. Schembl10877680

7. Schembl11060503

8. Dtxsid50975299

9. Db-315421

10. 3-ethyl-hexahydro-1-methyl-2h-azepin-2-one

11. Ns00056448

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₇NO
Molecular Weight	155.24 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	20.3
Heavy Atom Count	11
Formal Charge	0
Complexity	144
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

59891-41-7