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Molecule
5-(Diethylamino)-2-Pentanone
CAS: 105-14-6 · C9H19NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105-14-6
- Molecular Formula
- C9H19NO
- Molecular Mass
- 157.26 g/mol
Identifiers
CAS Registry Number
105-14-6
SMILES
CCN(CC)CCCC(C)=O
InChI Key
GRGNJBKJCVOFEO-UHFFFAOYSA-N
InChI
InChI=1S/C9H19NO/c1-4-10(5-2)8-6-7-9(3)11/h4-8H2,1-3H3
Names and Synonyms
- 5-(Diethylamino)-2-Pentanone Systematic Name
- 2-Pentanone, 5-(diethylamino)- Synonym
- 5-(Diethylamino)-2-pentanone Synonym
- Novol ketone Synonym
- Novalketone Synonym
- NSC 6320 Synonym
- N,N-Diethyl-4-oxopentanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.26 g/mol | CAS Common Chemistry |
| 157.257 g/mol | RDKit | |
| 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.6974 | RDKit |
| Molar Refractivity | 47.703000000000024 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 157.146664228 g/mol | RDKit |
| Boiling Point | 94-95 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
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.
External Resources
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MW = 157.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H19NO.
