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Diethyl Acetamidomalonate
CAS: 1068-90-2 | C9H15NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1068-90-2
Molecular Formula:
C9H15NO5
Molecular Mass:
217.22 g/mol
Names and Synonyms:
Diethyl Acetamidomalonate
Propanedioic acid, 2-(acetylamino)-, 1,3-diethyl ester
Malonic acid, acetamido-, diethyl ester
Propanedioic acid, (acetylamino)-, diethyl ester
Diethyl acetamidomalonate
Acetamidomalonic acid diethyl ester
Diethyl (acetylamino)malonate
Diethyl 2-acetamidomalonate
Diethyl (N-acetylamino)malonate
Diethyl α-(acetylamino)malonate
(Acetylamino)malonic acid diethyl ester
2-(Acetylamino)propanedioic acid diethyl ester
Diethyl 2-acetylaminomalonate
NSC 7645
2-Acetylamino-malonic acid diethyl ester
(Acetylamino)propanedioic acid diethyl ester
Diethyl 2-(acetylamino)propanedioate
Diethyl 2-(acetamido)propanedioate
1,3-Diethyl 2-acetamidopropanedioate
Diethyl acetoamidomalonate
Identifiers:
SMILES:
CCOC(=O)C(N=C(C)O)C(=O)OCC
InChI:
InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)
Key Properties
Boiling Point
185 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
95-96 °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 | 217.22 g/mol | CAS Common Chemistry |
| 217.22099999999998 g/mol | RDKit | |
| 217.09502258 g/mol | RDKit | |
| Boiling Point | 185 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(NC(C(=O)OCC)C(=O)OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ISOLMABRZPQKOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | Diethyl acetamidomalonate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 0.45759999999999973 | RDKit |
| Molar Refractivity | 52.79180000000002 | RDKit |
