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N,N-Dimethylurea
CAS: 598-94-7 | C3H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-94-7
Molecular Formula:
C3H8N2O
Molecular Mass:
88.11 g/mol
Names and Synonyms:
N,N-Dimethylurea
Urea, N,N-dimethyl-
Urea, 1,1-dimethyl-
N,N-Dimethylurea
1,1-Dimethylurea
asym-Dimethylurea
NSC 33603
N,N-Dimethylcarbamide
Identifiers:
SMILES:
CN(C)C(=N)O
InChI:
InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6)
Key Properties
Melting Point
182 °C
CAS Common Chemistry
Density
1.26 g/cm³
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 | 88.11 g/mol | CAS Common Chemistry |
| 88.10999999999999 g/mol | RDKit | |
| 88.063662876 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.255 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(N)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6) | CAS Common Chemistry |
| InChI Key | InChIKey=YBBLOADPFWKNGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182 °C | CAS Common Chemistry |
| Name | N,N-Dimethylurea | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.32000000000001 Ų | RDKit |
| LogP | 0.04076999999999997 | RDKit |
| Molar Refractivity | 24.042499999999997 | RDKit |
