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5-(Diethylamino)-2-Pentanone
CAS: 105-14-6 | C9H19NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-14-6
Molecular Formula:
C9H19NO
Molecular Mass:
157.26 g/mol
Names and Synonyms:
5-(Diethylamino)-2-Pentanone
2-Pentanone, 5-(diethylamino)-
5-(Diethylamino)-2-pentanone
Novol ketone
Novalketone
NSC 6320
N,N-Diethyl-4-oxopentanamine
Identifiers:
SMILES:
CCN(CC)CCCC(C)=O
InChI:
InChI=1S/C9H19NO/c1-4-10(5-2)8-6-7-9(3)11/h4-8H2,1-3H3
Key Properties
Boiling Point
94-95 °C @ Press: 20 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.26 g/mol | CAS Common Chemistry |
| 157.257 g/mol | RDKit | |
| 157.146664228 g/mol | RDKit | |
| Boiling Point | 94-95 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H19NO/c1-4-10(5-2)8-6-7-9(3)11/h4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GRGNJBKJCVOFEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(Diethylamino)-2-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 1.6974 | RDKit |
| Molar Refractivity | 47.703000000000024 | RDKit |
