1-cyclooctyl-3,3-dimethylurea

• ChemBase ID: 157952
• Molecular Formular: C11H22N2O
• Molecular Mass: 198.30518
• Monoisotopic Mass: 198.17321333
• SMILES: CN(C)C(=O)NC1CCCCCCC1
• Canonical SMILES: CN(C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)
• InChIKey: DQZCVNGCTZLGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclooctyl-3,3-dimethylurea
• IUPAC Traditional name: cycluron
• Synonyms: 3-Cyclooctyl-1,1-dimethylurea; Cycluron; 3-环辛基-1,1-二甲基脲; 环莠隆

Database IDs

• CAS Number: 2163-69-1
• EC Number: 218-493-8
• MDL Number: MFCD00055376
• Beilstein Number: 2209526
• PubChem SID: 162252088; 24868882
• PubChem CID: 16554

CALCULATED PROPERTIES

• Acid pKa: 15.832273
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.995602
• LogD (pH = 7.4): 1.9956023
• Log P: 1.9956023
• Molar Refractivity: 58.0489 cm^3
• Polarizability: 22.603804 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: YS7875000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H22N2O

DETAILS

Sigma Aldrich - 45409

Legal Information
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