ethyl 2-isocyanato-3-methylbutanoate

• ChemBase ID: 302170
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: CCOC(=O)C(C(C)C)N=C=O
• Canonical SMILES: CCOC(=O)C(C(C)C)N=C=O
• InChI: InChI=1S/C8H13NO3/c1-4-12-8(11)7(6(2)3)9-5-10/h6-7H,4H2,1-3H3
• InChIKey: LXPOIQVGVGYFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-isocyanato-3-methylbutanoate
• IUPAC Traditional name: ethyl 2-isocyanato-3-methylbutanoate
• Synonyms: 2-Isocyanato-3-methylbutyric acid ethyl ester; Ethyl 2-isocyanato-3-methylbutyrate; 2-异氰酰-3-甲基丁酸乙酯

Database IDs

• CAS Number: 5296-78-6
• MDL Number: MFCD00078478
• Beilstein Number: 1239965

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3943253
• LogD (pH = 7.4): 1.3943253
• Log P: 1.3943253
• Molar Refractivity: 42.43 cm^3
• Polarizability: 16.789644 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 81-82°C/3mm
• Refractive Index: 1.4275

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN2206
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38-42
• Safety Statements: 23-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P285-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%