Back to Search
Molecule
Dibutylurea
CAS: 1792-17-2 · C9H20N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1792-17-2
- Molecular Formula
- C9H20N2O
- Molecular Mass
- 172.27 g/mol
Identifiers
CAS Registry Number
1792-17-2
SMILES
CCCCN=C(O)NCCCC
InChI Key
AQSQFWLMFCKKMG-UHFFFAOYSA-N
InChI
InChI=1S/C9H20N2O/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)
Names and Synonyms
- Dibutylurea Synonym
- Urea, N,N′-dibutyl- Synonym
- Urea, 1,3-dibutyl- Synonym
- N,N′-Dibutylurea Synonym
- 1,3-Di-n-butylurea Synonym
- 1,3-Dibutylurea Synonym
- Dibutylurea Synonym
- SRI 434-37 Synonym
- N,N′-Di-n-butylurea Synonym
- NSC 131939 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.27 g/mol | CAS Common Chemistry |
| 172.27199999999993 g/mol | RDKit | |
| 172.272 g/mol | RDKit | |
| Boiling Point | 115-120 °C @ Press: 5 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCCC)NCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H20N2O/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=AQSQFWLMFCKKMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70.5-71.0 °C | CAS Common Chemistry |
| Name | Dibutylurea | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| 44.62 Ų | RDKit | |
| LogP | 2.0902 | RDKit |
| Molar Refractivity | 52.74950000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 172.15756326 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
Convert
Quick conversion
MW = 172.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H20N2O.
