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Propanedioic Acid, 2-Amino-, 1,3-Diethyl Ester
CAS: 6829-40-9 | C7H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6829-40-9
Molecular Formula:
C7H13NO4
Molecular Mass:
175.18 g/mol
Names and Synonyms:
Propanedioic Acid, 2-Amino-, 1,3-Diethyl Ester
Propanedioic acid, 2-amino-, 1,3-diethyl ester
Malonic acid, amino-, diethyl ester
Propanedioic acid, amino-, diethyl ester
Diethyl aminomalonate
Diethyl 2-aminomalonate
Aminomalonic acid diethyl ester
NSC 121992
1,3-Diethyl 2-aminopropanedioate
Identifiers:
SMILES:
CCOC(=O)C(N)C(=O)OCC
InChI:
InChI=1S/C7H13NO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4,8H2,1-2H3
Key Properties
Boiling Point
116-118 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
170 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.18 g/mol | CAS Common Chemistry |
| 175.18399999999997 g/mol | RDKit | |
| 175.084457896 g/mol | RDKit | |
| Boiling Point | 116-118 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(N)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WLTCKEHCTUYJGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | Propanedioic acid, 2-amino-, 1,3-diethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.62 Ų | RDKit |
| LogP | -0.5600999999999996 | RDKit |
| Molar Refractivity | 41.241400000000006 | RDKit |
