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Tetrabutylurea
CAS: 4559-86-8 | C17H36N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4559-86-8
Molecular Formula:
C17H36N2O
Molecular Mass:
284.49 g/mol
Names and Synonyms:
Tetrabutylurea
Urea, N,N,N′,N′-tetrabutyl-
Urea, tetrabutyl-
Urea, 1,1,3,3-tetrabutyl-
N,N,N′,N′-Tetrabutylurea
Tetrabutylurea
1,1,3,3-Tetrabutylurea
NSC 3892
Identifiers:
SMILES:
CCCCN(CCCC)C(=O)N(CCCC)CCCC
InChI:
InChI=1S/C17H36N2O/c1-5-9-13-18(14-10-6-2)17(20)19(15-11-7-3)16-12-8-4/h5-16H2,1-4H3
Key Properties
Boiling Point
125-130 °C @ Press: 1 Torr
CAS Common Chemistry
Density
0.88 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 | 284.49 g/mol | CAS Common Chemistry |
| 284.48799999999994 g/mol | RDKit | |
| 284.282763772 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8828 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 125-130 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(N(CCCC)CCCC)N(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H36N2O/c1-5-9-13-18(14-10-6-2)17(20)19(15-11-7-3)16-12-8-4/h5-16H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SNDGLCYYBKJSOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrabutylurea | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.550000000000004 Ų | RDKit |
| LogP | 4.910800000000005 | RDKit |
| Molar Refractivity | 88.17400000000008 | RDKit |
