1-Acetyl-4-Piperidone

CAS: 32161-06-1 | C7H11NO2

2D Structure

Loading 3D structure...

CAS Registry Number

32161-06-1

SMILES

CC(=O)N1CCC(=O)CC1

InChI Key

NNFOVLFUGLWWCL-UHFFFAOYSA-N

InChI

InChI=1S/C7H11NO2/c1-6(9)8-4-2-7(10)3-5-8/h2-5H2,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	141.17 g/mol	CAS Common Chemistry
Density	1.14 g/cm³	CAS Common Chemistry
	1.144 g/cm3	CAS Common Chemistry
Boiling Point	218 °C	CAS Common Chemistry
Canonical SMILES	O=C(N1CCC(=O)CC1)C	CAS Common Chemistry
InChI	InChI=1S/C7H11NO2/c1-6(9)8-4-2-7(10)3-5-8/h2-5H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=NNFOVLFUGLWWCL-UHFFFAOYSA-N	CAS Common Chemistry
Name	1-Acetyl-4-piperidone	CAS Common Chemistry
Heavy Atom Count	10	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	37.38 Å²	RDKit
	37.15 Å²	chempirical lib
LogP	0.1978000000000002	RDKit
	0.1978	RDKit
Molar Refractivity	36.495000000000005 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.7143	RDKit
	0.71	chempirical lib
Exact Mass	141.078978592 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C7H11NO2.