hex-5-enenitrile

• ChemBase ID: 86393
• Molecular Formular: C6H9N
• Molecular Mass: 95.14236
• Monoisotopic Mass: 95.07349929
• SMILES: N#CCCCC=C
• Canonical SMILES: C=CCCCC#N
• InChI: InChI=1S/C6H9N/c1-2-3-4-5-6-7/h2H,1,3-5H2
• InChIKey: UNAQSRLBVVDYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-5-enenitrile
• IUPAC Traditional name: hex-5-enenitrile
• Synonyms: 5-Cyano-1-pentene; Hex-5-enenitrile 97%; 5-Hexenenitrile; 5-己烯腈; 5-己腈

Database IDs

• CAS Number: 5048-19-1
• EC Number: 000-000-0
• MDL Number: MFCD00067056
• Beilstein Number: 1739773
• PubChem SID: 24873444; 162073509
• PubChem CID: 123222

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.564857
• LogD (pH = 7.4): 1.564857
• Log P: 1.564857
• Molar Refractivity: 30.097 cm^3
• Polarizability: 11.389248 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160-162°C; 160-162°C; 165 °C(lit.)
• Flash Point: 104 °F; 40 °C; 40°C(104°F); 54°C
• Density: 0.837 g/mL at 25 °C(lit.); 0.840
• Refractive Index: 1.4260; n20/D 1.427(lit.)

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1993; UN1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22; 37/38
• Safety Statements: 16-26-36; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H335; H331-H302-H312-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P302+P352-P405-P501A; P261
• Personal Protective Equipment: Eyeshields, 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: 95%; 97%
• Linear Formula: H2C=CH(CH2)3CN

DETAILS

Sigma Aldrich - 511404

Packaging
1 g in glass bottle