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Dimethylaminoethyl Acetate
CAS: 1421-89-2 | C6H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1421-89-2
Molecular Formula:
C6H13NO2
Molecular Weight:
131.175 g/mol
Names and Synonyms:
Dimethylaminoethyl Acetate
N,N-Dimethylaminoethyl acetate
NSC 7511
2-(N,N-Dimethylamino)ethyl acetate
2-(N,N-Dimethylamino)-1-acetyloxyethane
2-Dimethylaminoethanol acetate
Dimethylaminoethyl acetate
Dimethylaminoethanol acetate
2-(Dimethylamino)ethyl acetate
Ethanol, 2-(dimethylamino)-, acetate
Acetic acid, 2-(dimethylamino)ethyl ester
Identifiers:
SMILES:
CC(=O)OCCN(C)C
InChI:
InChI=1S/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 131.18 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| cas-boiling-point | 86-88 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OCCN(C)C)C None | Legacy Database |
| cas-density | 0.932 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GOLSFPMYASLXJC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 129-130 °C None | Legacy Database |
| cas-name | Dimethylaminoethyl acetate None | Legacy Database |
| LogP | 0.11109999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.175 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.094628656 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.54 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.18699999999999 | RDKit |
