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Molecule
Propanedioic Acid, 2-Amino-, 1,3-Diethyl Ester
CAS: 6829-40-9 · C7H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6829-40-9
- Molecular Formula
- C7H13NO4
- Molecular Mass
- 175.18 g/mol
Identifiers
CAS Registry Number
6829-40-9
SMILES
CCOC(=O)C(N)C(=O)OCC
InChI Key
WLTCKEHCTUYJGI-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4,8H2,1-2H3
Names and Synonyms
- Propanedioic Acid, 2-Amino-, 1,3-Diethyl Ester Systematic Name
- Propanedioic acid, 2-amino-, 1,3-diethyl ester Synonym
- Malonic acid, amino-, diethyl ester Synonym
- Propanedioic acid, amino-, diethyl ester Synonym
- Diethyl aminomalonate Synonym
- Diethyl 2-aminomalonate Synonym
- Aminomalonic acid diethyl ester Synonym
- NSC 121992 Synonym
- 1,3-Diethyl 2-aminopropanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.18 g/mol | CAS Common Chemistry |
| 175.18399999999997 g/mol | RDKit | |
| 175.184 g/mol | RDKit | |
| 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 |
| -0.5601 | RDKit | |
| Molar Refractivity | 41.241400000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 175.084457896 g/mol | RDKit |
| Boiling Point | 116-118 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 175.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO4.
