1-butyl-4-isocyanatocyclohexane

• ChemBase ID: 270914
• Molecular Formular: C11H19NO
• Molecular Mass: 181.27466
• Monoisotopic Mass: 181.14666423
• SMILES: C(=NC1CCC(CC1)CCCC)=O
• Canonical SMILES: CCCCC1CCC(CC1)N=C=O
• InChI: InChI=1S/C11H19NO/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h10-11H,2-8H2,1H3
• InChIKey: VOTOHOJFCJFEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-isocyanatocyclohexane
• IUPAC Traditional name: 1-butyl-4-isocyanatocyclohexane
• Synonyms: 1-butyl-4-isocyanatocyclohexane

Database IDs

• MDL Number: MFCD09928695
• PubChem SID: 164326824
• PubChem CID: 24690523

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.377376
• LogD (pH = 7.4): 3.377376
• Log P: 3.377376
• Molar Refractivity: 52.704 cm^3
• Polarizability: 20.751669 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.683

Product Information

• Purity: 95%