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Molecule
N,N-Dimethylglycine Ethyl Ester
CAS: 33229-89-9 · C6H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33229-89-9
- Molecular Formula
- C6H13NO2
- Molecular Mass
- 131.18 g/mol
Identifiers
CAS Registry Number
33229-89-9
SMILES
CCOC(=O)CN(C)C
InChI Key
BGCNBOFPABQGNG-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO2/c1-4-9-6(8)5-7(2)3/h4-5H2,1-3H3
Names and Synonyms
- N,N-Dimethylglycine Ethyl Ester Systematic Name
- Glycine, N,N-dimethyl-, ethyl ester Synonym
- N,N-Dimethylglycine ethyl ester Synonym
- Dimethylglycine ethyl ester Synonym
- Ethyl (dimethylamino)acetate Synonym
- Ethyl dimethylglycinate Synonym
- Ethyl N,N-dimethylglycinate Synonym
- Ethyl (N,N-dimethylamino)acetate Synonym
- Ethyl 2-(dimethylamino)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.18 g/mol | CAS Common Chemistry |
| 131.175 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO2/c1-4-9-6(8)5-7(2)3/h4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BGCNBOFPABQGNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135 °C | CAS Common Chemistry |
| Name | N,N-Dimethylglycine ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 0.11109999999999998 | RDKit |
| 0.1111 | RDKit | |
| Molar Refractivity | 35.18699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 131.094628656 g/mol | RDKit |
| Boiling Point | 48-49 °C @ 12 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 = 131.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13NO2.
