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Molecule
Tetrabutylurea
CAS: 4559-86-8 · C17H36N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4559-86-8
- Molecular Formula
- C17H36N2O
- Molecular Mass
- 284.49 g/mol
Identifiers
CAS Registry Number
4559-86-8
SMILES
CCCCN(CCCC)C(=O)N(CCCC)CCCC
InChI Key
SNDGLCYYBKJSOT-UHFFFAOYSA-N
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
Names and Synonyms
- Tetrabutylurea Common Name
- Urea, N,N,N′,N′-tetrabutyl- Synonym
- Urea, tetrabutyl- Synonym
- Urea, 1,1,3,3-tetrabutyl- Synonym
- N,N,N′,N′-Tetrabutylurea Synonym
- Tetrabutylurea Synonym
- 1,1,3,3-Tetrabutylurea Synonym
- NSC 3892 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.49 g/mol | CAS Common Chemistry |
| 284.48799999999994 g/mol | RDKit | |
| 284.488 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8828 g/cm3 | 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 |
| 23.55 Ų | RDKit | |
| 23.09 Ų | chempirical lib | |
| LogP | 4.910800000000005 | RDKit |
| 4.9108 | RDKit | |
| Molar Refractivity | 88.17400000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9412 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 284.282763772 g/mol | RDKit |
| Boiling Point | 125-130 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 284.49 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
