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Molecule
5-[Ethyl(2-Hydroxyethyl)Amino]-2-Pentanone
CAS: 74509-79-8 · C9H19NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74509-79-8
- Molecular Formula
- C9H19NO2
- Molecular Mass
- 173.26 g/mol
Identifiers
CAS Registry Number
74509-79-8
SMILES
CCN(CCO)CCCC(C)=O
InChI Key
QZNLTZOIQGUVGO-UHFFFAOYSA-N
InChI
InChI=1S/C9H19NO2/c1-3-10(7-8-11)6-4-5-9(2)12/h11H,3-8H2,1-2H3
Names and Synonyms
- 5-[Ethyl(2-Hydroxyethyl)Amino]-2-Pentanone Systematic Name
- 2-Pentanone, 5-[ethyl(2-hydroxyethyl)amino]- Synonym
- 5-[Ethyl(2-hydroxyethyl)amino]-2-pentanone Synonym
- 5-[N-Ethyl-N-(2-hydroxyethyl)amino]-2-pentanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.26 g/mol | CAS Common Chemistry |
| 173.25599999999997 g/mol | RDKit | |
| 173.256 g/mol | RDKit | |
| Canonical SMILES | O=C(C)CCCN(CC)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C9H19NO2/c1-3-10(7-8-11)6-4-5-9(2)12/h11H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZNLTZOIQGUVGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-[Ethyl(2-hydroxyethyl)amino]-2-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.54 Ų | RDKit |
| 40.31 Ų | chempirical lib | |
| LogP | 0.6698 | RDKit |
| Molar Refractivity | 49.11480000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 173.141578848 g/mol | RDKit |
| Boiling Point | 89-90 °C @ 0.35 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 = 173.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H19NO2.
