1,1,3,3-tetrabutylurea

• ChemBase ID: 295993
• Molecular Formular: C17H36N2O
• Molecular Mass: 284.48054
• Monoisotopic Mass: 284.28276378
• SMILES: CCCCN(CCCC)C(=O)N(CCCC)CCCC
• Canonical SMILES: CCCCN(C(=O)N(CCCC)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
• InChIKey: SNDGLCYYBKJSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3,3-tetrabutylurea
• IUPAC Traditional name: 1,1,3,3-tetrabutylurea
• Synonyms: N,N,N',N'-Tetra-n-butylurea; N,N,N',N'-四正丁基脲

Database IDs

• CAS Number: 4559-86-8
• EC Number: 224-929-8
• MDL Number: MFCD00042901
• PubChem SID: 180681524
• PubChem CID: 20691

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.826464
• LogD (pH = 7.4): 4.8264666
• Log P: 4.8264666
• Molar Refractivity: 88.2238 cm^3
• Polarizability: 34.395412 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 163°C/12mm
• Flash Point: 93°C(199°F)
• Density: 0.88

Safety Information

• RTECS: YU2080000
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 97%