butylurea

• ChemBase ID: 109583
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: CCCCNC(=O)N
• Canonical SMILES: CCCCNC(=O)N
• InChI: InChI=1S/C5H12N2O/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
• InChIKey: CNWSQCLBDWYLAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butylurea
• IUPAC Traditional name: butylcarbamide; butylurea
• Synonyms: n-BUTYL UREA; N-Butylurea; N-丁基脲; 正丁基脲

Database IDs

• CAS Number: 592-31-4
• EC Number: 209-748-4
• MDL Number: MFCD00007956
• Beilstein Number: 1744775
• PubChem SID: 24891547; 24851912; 162095231
• PubChem CID: 11595

CALCULATED PROPERTIES

• Acid pKa: 15.913907
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.1837412
• LogD (pH = 7.4): 0.18374121
• Log P: 0.18374121
• Molar Refractivity: 31.9129 cm^3
• Polarizability: 12.299049 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C; 95-98 °C; 95-98 °C(lit.)

Safety Information

• RTECS: YS3675000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22
• Safety Statements: 36; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (N); 96%; 99%
• Grade: purum
• Linear Formula: CH3(CH2)3NHCONH2

DETAILS

MP Biomedicals - 05211664

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B103004

Packaging
100 g in poly bottle