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Urea,N,N,N',N'-tetrabutyl-(CAS No. 4559-86-8)

Urea,N,N,N',N'-tetrabutyl- C17H36N2O (cas 4559-86-8) Molecular Structure

4559-86-8 Structure

Identification and Related Records

【Name】
Urea,N,N,N',N'-tetrabutyl-
【Iupac name】
1,1,3,3-tetrabutylurea
【CAS Registry number】
4559-86-8
【Synonyms】
Urea,1,1,3,3-tetrabutyl- (6CI,7CI)
Urea, tetrabutyl- (8CI,9CI)
1,1,3,3-Tetrabutylurea
NSC 3892
【EINECS(EC#)】
224-929-8
【Molecular Formula】
C17H36N2O (Products with the same molecular formula)
【Molecular Weight】
284.48
【Inchi】
InChI=1/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
【InChIKey】
SNDGLCYYBKJSOT-UHFFFAOYSA-N
【Canonical SMILES】
CCCCN(CCCC)C(=O)N(CCCC)CCCC
【MOL File】
4559-86-8.mol

Chemical and Physical Properties

【Density】
0.877(20°C)
【Melting Point】
<-50°C
【Boiling Point】
379.8°Cat760mmHg
【Refractive Index】
1.462
【Flash Point】
140°C
【Computed Properties】
Molecular Weight:284.48054 [g/mol]
Molecular Formula:C17H36N2O
XLogP3-AA:4.7
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:12
Exact Mass:284.282764
MonoIsotopic Mass:284.282764
Topological Polar Surface Area:23.6
Heavy Atom Count:20
Formal Charge:0
Complexity:193
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:4
Effective Rotor Count:14
Conformer Sampling RMSD:1.2
CID Conformer Count:37

Safety and Handling

【Safety Statements 】
22-24/25
【Safety】
Moderately toxic by inhalation. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.

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