ethyl 6-isocyanatohexanoate

• ChemBase ID: 146250
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: CCOC(=O)CCCCCN=C=O
• Canonical SMILES: O=C=NCCCCCC(=O)OCC
• InChI: InChI=1S/C9H15NO3/c1-2-13-9(12)6-4-3-5-7-10-8-11/h2-7H2,1H3
• InChIKey: ZCLBSYCOBSMTMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-isocyanatohexanoate
• IUPAC Traditional name: ethyl 6-isocyanatohexanoate
• Synonyms: Ethyl 6-isocyanatocaproate; 6-Isocyanatohexanoic acid ethyl ester; Ethyl 6-isocyanatohexanoate; 6-异氰酰己酸乙酯; 6-异氰酰己炔羧酸乙酯

Database IDs

• CAS Number: 5100-36-7
• MDL Number: MFCD00078410
• Beilstein Number: 2413826
• PubChem SID: 24872989; 162240449
• PubChem CID: 3445675

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.352877
• LogD (pH = 7.4): 1.352877
• Log P: 1.352877
• Molar Refractivity: 47.5969 cm^3
• Polarizability: 18.615772 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 253 °C(lit.); 253°C
• Density: 1.032; 1.032 g/mL at 25 °C(lit.)
• Refractive Index: 1.4390; n20/D 1.439(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36; 20/22-36/37/38-42
• Safety Statements: 23-26-36/37/39; 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H319-H332; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P280-P305 + P351 + P338; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: OCN(CH2)5CO2C2H5

DETAILS

Sigma Aldrich - 495611

Packaging
2 g in glass bottle