696-86-6

Basic information

• Product Name: (1Z,4Z,7Z)-1,4,7-Cyclononatriene
• Synonyms: (1Z,4Z,7Z)-1,4,7-Cyclononatriene;all-cis-1,4,7-Cyclononatriene
• CAS NO: 696-86-6
• Molecular Formula: C9H12
• Molecular Weight: 0
• Mol File: 696-86-6.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 169.22°C (rough estimate)
• Flash Point: 38.9°C
• Appearance: /
• Density: 0.8592 (estimate)
• Vapor Pressure: 1.79mmHg at 25°C
• Refractive Index: 1.5035 (estimate)
• CAS DataBase Reference: (1Z,4Z,7Z)-1,4,7-Cyclononatriene(CAS DataBase Reference)
• NIST Chemistry Reference: (1Z,4Z,7Z)-1,4,7-Cyclononatriene(696-86-6)
• EPA Substance Registry System: (1Z,4Z,7Z)-1,4,7-Cyclononatriene(696-86-6)

Safety Data

• Hazardous Substances Data: 696-86-6(Hazardous Substances Data)

Usage

InChI:InChI=1/C9H12/c1-2-4-6-8-9-7-5-3-1/h1-2,5-8H,3-4,9H2/b2-1-,7-5-,8-6-

Upstream product

• 1871-52-9 (1Z,3Z,5Z)-Cycloocta-1,3,5-triene 
• 1552-12-1 1,5-cis,cis-cyclooctadiene 
• 95432-27-2 4,8-Dibenzoyl-cyclononen 
• 3725-30-2 cycloocta-1c,3c,6c-triene 

Downstream Products

• 463-40-1 (9Z,12Z,15Z)-octadeca-9-12,15-trienoic acid 
• 1312442-35-5 methyl (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate 
• 557-48-2 2E,6Z-nonadienal 
• 1638153-00-0 (3Z,6Z)-9,9-dimethoxy-nona-3,6-dien-1-yl 4-methylbenzenesulfonate 
• 68378-49-4 (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoic acid 
• 1638153-04-4 [(3Z,6Z)-9,9-dimethoxynona-3,6-dien-1-yl]triphenylphosphonium iodide 
• 53046-97-2 (Z,Z)-1-hydroxynona-3,6-diene 
• 87255-14-9 (3Z,6Z,9Z)-3,6,9-Icosatrien 
• 89353-62-8 (Z,Z,Z)-3,6,9-nonadecatriene 
• 72561-88-7 (Z,Z,Z)-3,6,9-Octadecatriene 

Relevant articles and documents

Ring Inversion in 1,4,7-Cyclononatriene (Trishomobenzene). Force-Field Calculation for Abnormally Large Bond Angles

The barrier to ring inversion in 1,4,7-cyclononatriene has been measured by 1H dynamic NMR spectroscopy in tetrachloroethylene, 1,1,2,2-tetrachloroethane, and toluene-d8 as solvents.Values of ΔG near room temperature vary from 14.5 +/- 0.1 to 14.8 +/- 0.1 kcal/mol.Values of ΔS vary from -2.2 +/- 2 to -4.9 +/- 2 eu and are not strongly negative (-18.2 +/- 0.1 eu in CDCl3), as previously reported.Values of ΔH vary from 13.1 +/- 0.5 to 14.1 +/- 0.5 kcal/mol.Calculations with the Boyd force field show that the strain energy of the crown conformation is 4.6 kcal/mol lower than that of the saddle conformation.The barrier for ring inversion is not well reproduced by the calculations, and possible reasons for this are discussed.