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Molecule
Diethyl Aminoethyl Hexanoate
CAS: 10369-83-2 · C12H25NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10369-83-2
- Molecular Formula
- C12H25NO2
- Molecular Mass
- 215.34 g/mol
Identifiers
CAS Registry Number
10369-83-2
SMILES
CCCCCC(=O)OCCN(CC)CC
InChI Key
AEIJVYPRKAWFPN-UHFFFAOYSA-N
InChI
InChI=1S/C12H25NO2/c1-4-7-8-9-12(14)15-11-10-13(5-2)6-3/h4-11H2,1-3H3
Names and Synonyms
- Diethyl Aminoethyl Hexanoate Synonym
- Hexanoic acid, 2-(diethylamino)ethyl ester Synonym
- 2-(Diethylamino)ethyl caproate Synonym
- 2-Diethylaminoethyl hexanoate Synonym
- HKL 4 Synonym
- DA 6 Synonym
- Diethyl aminoethyl hexanoate Synonym
- Anxianzhi Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.34 g/mol | CAS Common Chemistry |
| 215.33699999999993 g/mol | RDKit | |
| 215.337 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCN(CC)CC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H25NO2/c1-4-7-8-9-12(14)15-11-10-13(5-2)6-3/h4-11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AEIJVYPRKAWFPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl aminoethyl hexanoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 2.4517000000000007 | RDKit |
| 2.4517 | RDKit | |
| Molar Refractivity | 62.88900000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 215.18852904 g/mol | RDKit |
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 = 215.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H25NO2.
