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Molecule
N-Methyldiacetamide
CAS: 1113-68-4 · C5H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1113-68-4
- Molecular Formula
- C5H9NO2
- Molecular Mass
- 115.13 g/mol
Identifiers
CAS Registry Number
1113-68-4
SMILES
CC(=O)N(C)C(C)=O
InChI Key
ZNQFZPCFVNOXJQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO2/c1-4(7)6(3)5(2)8/h1-3H3
Names and Synonyms
- N-Methyldiacetamide Synonym
- Acetamide, N-acetyl-N-methyl- Synonym
- Diacetamide, N-methyl- Synonym
- N-Acetyl-N-methylacetamide Synonym
- N-Methyldiacetamide Synonym
- Diacetylmethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.13 g/mol | CAS Common Chemistry |
| 115.13199999999999 g/mol | RDKit | |
| 115.132 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0904 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 195 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N(C(=O)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO2/c1-4(7)6(3)5(2)8/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNQFZPCFVNOXJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -25 °C | CAS Common Chemistry |
| Name | N-Methyldiacetamide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| 37.15 Ų | chempirical lib | |
| LogP | 0.011200000000000099 | RDKit |
| 0.0112 | RDKit | |
| Molar Refractivity | 29.12499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 115.063328528 g/mol | RDKit |
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 = 115.13 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO2.
