ethyl 2-isocyanato-3-methylbutanoate

• ChemBase ID: 35930
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C(=NC(C(=O)OCC)C(C)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: Ethyl N-(oxomethylene)valinate

Database IDs

• CAS Number: 5296-78-6
• MDL Number: MFCD00078478
• PubChem SID: 160999237
• PubChem CID: 2759395

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false