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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
Names and Synonyms:
Dibutylurea
Urea, N,N′-dibutyl-
Urea, 1,3-dibutyl-
N,N′-Dibutylurea
1,3-Di-n-butylurea
1,3-Dibutylurea
Dibutylurea
SRI 434-37
N,N′-Di-n-butylurea
NSC 131939
Identifiers:
SMILES:
CCCCN=C(O)NCCCC
InChI:
InChI=1S/C9H20N2O/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)
Key Properties
Boiling Point
115-120 °C @ Press: 5 x 10-3 Torr
CAS Common Chemistry
Melting Point
70.5-71.0 °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 | 172.27 g/mol | CAS Common Chemistry |
| 172.27199999999993 g/mol | RDKit | |
| 172.15756326 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 |
| LogP | 2.0902 | RDKit |
| Molar Refractivity | 52.74950000000004 | RDKit |
