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1,3-Diethyl 2-(Formylamino)Propanedioate
CAS: 6326-44-9 | C8H13NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6326-44-9
Molecular Formula:
C8H13NO5
Molecular Mass:
203.19 g/mol
Names and Synonyms:
1,3-Diethyl 2-(Formylamino)Propanedioate
Propanedioic acid, 2-(formylamino)-, 1,3-diethyl ester
Malonic acid, formamido-, diethyl ester
Propanedioic acid, (formylamino)-, diethyl ester
1,3-Diethyl 2-(formylamino)propanedioate
Diethyl formamidomalonate
Formamidomalonic acid diethyl ester
(Formylamino)malonic acid diethyl ester
Diethyl (formylamino)malonate
NSC 224129
NSC 30639
(Formylamino)propanedioic acid diethyl ester
Diethyl 2-formamidomalonate
1,3-Diethyl 2-formamidopropanedioate
Identifiers:
SMILES:
CCOC(=O)C(N=CO)C(=O)OCC
InChI:
InChI=1S/C8H13NO5/c1-3-13-7(11)6(9-5-10)8(12)14-4-2/h5-6H,3-4H2,1-2H3,(H,9,10)
Key Properties
Boiling Point
125-132 °C @ Press: 1-3 Torr
CAS Common Chemistry
Melting Point
48.5 °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 | 203.19 g/mol | CAS Common Chemistry |
| 203.19399999999996 g/mol | RDKit | |
| 203.079372516 g/mol | RDKit | |
| Boiling Point | 125-132 °C @ Press: 1-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CNC(C(=O)OCC)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NO5/c1-3-13-7(11)6(9-5-10)8(12)14-4-2/h5-6H,3-4H2,1-2H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PFLHGSJLYNJIOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48.5 °C | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-(formylamino)propanedioate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 85.19000000000001 Ų | RDKit |
| LogP | 0.0674999999999999 | RDKit |
| Molar Refractivity | 48.17480000000002 | RDKit |
