3-(isocyanatomethyl)heptane

• ChemBase ID: 152948
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: CCCCC(CC)CN=C=O
• Canonical SMILES: CCCCC(CN=C=O)CC
• InChI: InChI=1S/C9H17NO/c1-3-5-6-9(4-2)7-10-8-11/h9H,3-7H2,1-2H3
• InChIKey: BHDCTKUOBUNTTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(isocyanatomethyl)heptane
• IUPAC Traditional name: 3-(isocyanatomethyl)heptane
• Synonyms: 2-Ethylhexyl isocyanate; 异氰酸 2-乙基己酯

Database IDs

• CAS Number: 20392-34-1
• MDL Number: MFCD10566940
• PubChem SID: 162247090
• PubChem CID: 12614299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9799583
• LogD (pH = 7.4): 2.9799583
• Log P: 2.9799583
• Molar Refractivity: 45.4864 cm^3
• Polarizability: 17.796871 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190 °C(lit.)
• Flash Point: 158 °F; 70 °C
• Density: 0.887 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4320(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: C2H5CH[(CH2)3CH3]CH2NCO

DETAILS

Sigma Aldrich - 571741

Packaging
5 g in glass bottle