1-isocyanato-3-methylbutane

• ChemBase ID: 35914
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: C(=NCCC(C)C)=O
• Canonical SMILES: CC(CCN=C=O)C
• InChI: InChI=1S/C6H11NO/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3
• InChIKey: UQNAQAROTUILLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-3-methylbutane
• IUPAC Traditional name: 1-isocyanato-3-methylbutane
• Synonyms: 1-Isocyanato-3-methylbutane

Database IDs

• CAS Number: 1611-65-0
• MDL Number: MFCD09901277
• PubChem SID: 160999221
• PubChem CID: 6451294

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5682986
• LogD (pH = 7.4): 1.5682986
• Log P: 1.5682986
• Molar Refractivity: 31.7604 cm^3
• Polarizability: 12.27755 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130°C/760mmHg

Safety Information

• Storage Warning: TOXIC, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 98%