1209-61-6

Basic information

• Product Name: 4,9,12,12-tetramethyl-5-oxatricyclo[8.2.0.04,6]dodecane
• Synonyms: 4,9,12,12-tetramethyl-5-oxatricyclo[8.2.0.04,6]dodecane;5-Oxatricyclo8.2.0.04,6dodecane, 4,9,12,12-tetramethyl-;4,9,12,12-tetramethyl-;6]dodecane, 4,9,12,12-tetramethyl-5-oxatricyclo[8.2.0.0;6]dodecane, 4,9,12,12-tetramethyl-5-Oxatricyclo[8.2.0.04;6]dodecane,4,9,12,12-tetramethyl-5-oxatricyclo[8.2.0.0;5,6-Epoxy-2,6,10,10-tetramethylbicyclo[7.2.0]undecane;Einecs 214-906-0
• CAS NO: 1209-61-6
• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.36634
• EINECS: 214-906-0
• Mol File: 1209-61-6.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 262.9°Cat760mmHg
• Flash Point: 98°C
• Appearance: /
• Density: 0.929g/cm³
• Vapor Pressure: 0.0173mmHg at 25°C
• Refractive Index: 1.472
• CAS DataBase Reference: 4,9,12,12-tetramethyl-5-oxatricyclo[8.2.0.04,6]dodecane(CAS DataBase Reference)
• NIST Chemistry Reference: 4,9,12,12-tetramethyl-5-oxatricyclo[8.2.0.04,6]dodecane(1209-61-6)
• EPA Substance Registry System: 4,9,12,12-tetramethyl-5-oxatricyclo[8.2.0.04,6]dodecane(1209-61-6)

Safety Data

• Hazardous Substances Data: 1209-61-6(Hazardous Substances Data)

Usage

General Description

4,9,12,12-tetramethyl-5-oxatricyclo[8.2.0.04,6]dodecane is a complex chemical compound with a unique molecular structure. It is a fused bicyclic hydrocarbon containing a total of 15 carbon atoms and an oxygen atom. 4,9,12,12-tetramethyl-5-oxatricyclo[8.2.0.04,6]dodecane is also known as 5-oxabicyclo[8.2.0]dodecane and is derived from the parent hydrocarbon bicyclo[8.2.0]tridecane. Due to its intricate molecular arrangement and substitution pattern, it exhibits significant steric hindrance and is commonly used as a model compound for studying stereochemistry and molecular interactions. Its physical and chemical properties include a high boiling point and low solubility in water, making it suitable for use in various industrial and research applications.

InChI:InChI=1/C15H26O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h10-13H,5-9H2,1-4H3

Upstream product

• 60594-22-1 caryophyllene oxide 

Relevant articles and documents

USE OF MOLECULAR MECHANICS CALCULATIONS AND VARIOUS NMR SPECTROSCOPIC METHODS TO DETERMINE CONFIGURATION AND CONFORMATION IN A SOLUTION OF DIHYDROCARYOPHYLLENE EPOXIDE

For the case of dihydrocaryophyllene epoxide it was shown that molecular mechanics can be used in conjunction with various NMR spectroscopic methods for the determination of the configuration and conformation in solutions of compounds containing medium-sized rings.The essential features of the demonstrated approach are as follows: 1) The use of fragment-by-fragment conformational analysis to narrow the range of calculated structutes; 2) optimization of the geometry of the selected structutes by molecular mechanics; 3) calculation of the parameters of the 1H NMR spectra (the spin-spin coupling constants, the chemical shifts induced by additions of shift reagents) from the refined molecular geometry and comparison with the experimental parameters.Such a sequence of procedures made it possible to determine the configuration of the secondary methyl group and the conformation of the ninemembered ring in the molecule of dihydrocaryophyllene epoxide.The obtained configuration and conformation corresopond to the data from x-ray crystallographic analysis.