hept-6-enenitrile

• ChemBase ID: 86403
• Molecular Formular: C7H11N
• Molecular Mass: 109.16894
• Monoisotopic Mass: 109.08914936
• SMILES: N#CCCCCC=C
• Canonical SMILES: C=CCCCCC#N
• InChI: InChI=1S/C7H11N/c1-2-3-4-5-6-7-8/h2H,1,3-6H2
• InChIKey: ZLWQKLRMIQIHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-6-enenitrile
• IUPAC Traditional name: hept-6-enenitrile
• Synonyms: 6-Heptenenitrile; 6-Cyano-1-hexene; Hept-6-enenitrile 97%; 6-庚烯腈

Database IDs

• CAS Number: 5048-25-9
• MDL Number: MFCD00151804
• Beilstein Number: 1740406
• PubChem SID: 24873501; 162073519
• PubChem CID: 4140856

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.0094256
• LogD (pH = 7.4): 2.0094256
• Log P: 2.0094256
• Molar Refractivity: 34.698 cm^3
• Polarizability: 13.235207 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Physical Property

• Boiling Point: 75-78 °C/13 mmHg(lit.); 75-78°C/13mm
• Flash Point: >100°C(212°F); 179.6 °F; 82 °C
• Density: 0.841 g/mL at 25 °C(lit.)
• Refractive Index: 1.4300; n20/D 1.433(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 22-43
• Safety Statements: 36; 9-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P280
• 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: 97%; 98%
• Linear Formula: H2C=CH(CH2)4CN

DETAILS

Sigma Aldrich - 510432

Packaging
1, 5 g in glass bottle