ethyl 2-isocyanato-4-methylpentanoate

• ChemBase ID: 302252
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: CCOC(=O)C(CC(C)C)N=C=O
• Canonical SMILES: CCOC(=O)C(CC(C)C)N=C=O
• InChI: InChI=1S/C9H15NO3/c1-4-13-9(12)8(10-6-11)5-7(2)3/h7-8H,4-5H2,1-3H3
• InChIKey: SSTQICMSRVMLQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-isocyanato-4-methylpentanoate
• IUPAC Traditional name: ethyl 2-isocyanato-4-methylpentanoate
• Synonyms: Ethyl 2-isocyanato-4-methylpentanoate; 2-Isocyanato-4-methylvaleric acid ethyl ester; Ethyl 2-isocyanato-4-methylvalerate; 2-异氰酰-4-甲基戊酸乙酯

Database IDs

• CAS Number: 64505-10-8
• MDL Number: MFCD00078351
• Beilstein Number: 1240785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7609402
• LogD (pH = 7.4): 1.7609402
• Log P: 1.7609402
• Molar Refractivity: 47.108 cm^3
• Polarizability: 18.615772 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-93°C/8mm
• Refractive Index: 1.4300

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: 23-26-36/37-45
• 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%