hexanenitrile

• ChemBase ID: 106699
• Molecular Formular: C6H11N
• Molecular Mass: 97.15824
• Monoisotopic Mass: 97.08914936
• SMILES: CCCCCC#N
• Canonical SMILES: CCCCCC#N
• InChI: InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3
• InChIKey: AILKHAQXUAOOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexanenitrile
• IUPAC Traditional name: hexanenitrile
• Synonyms: n-AMYL CYANIDE; Hexanenitrile; 己腈

Database IDs

• CAS Number: 68002-67-5; 628-73-9
• EC Number: 211-052-0
• MDL Number: MFCD00001979
• PubChem SID: 162093198; 24850176
• PubChem CID: 12352

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.868845
• LogD (pH = 7.4): 1.868845
• Log P: 1.868845
• Molar Refractivity: 30.0529 cm^3
• Polarizability: 11.625984 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -80 °C(lit.)
• Boiling Point: 161-164 °C(lit.)
• Flash Point: 109.4 °F; 43 °C
• Density: 0.809 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.406(lit.)

Safety Information

• RTECS: MO3900000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-36/37/38
• Safety Statements: 36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)4CN

DETAILS

MP Biomedicals - 05201064

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 166650

Packaging
5 g in glass bottle