7216-56-0

Basic information

• Product Name: NEO-ALLOOCIMENE, STAB.
• Synonyms: NEO-ALLOOCIMENE, STAB.;(E,Z)-2,6-dimethylocta-2,4,6-triene;neo-alloocimenepurum;alloocimene B;Allocimene B, trans,cis-2,6-Dimethyl-2,4,6-octatriene;(4E,6Z)-2,6-Dimethyl-2,4,6-octatriene;Einecs 230-603-6;(E,Z)-alloocimene
• CAS NO: 7216-56-0
• Molecular Formula: C₁₀H₁₆
• Molecular Weight: 136.23404
• EINECS: 230-603-6
• Mol File: 7216-56-0.mol
• Article Data: 9

Chemical Properties

• Melting Point: -20.6°C
• Boiling Point: 196-198 °C
• Flash Point: 38 °C
• Appearance: /
• Density: 0.811 g/mL at 20 °C(lit.)
• Vapor Pressure: 83Pa at 20℃
• Refractive Index: n20/D 1.546
• Storage Temp.: 2-8°C
• Water Solubility: 9.38mg/L at 20℃
• CAS DataBase Reference: NEO-ALLOOCIMENE, STAB.(CAS DataBase Reference)
• NIST Chemistry Reference: NEO-ALLOOCIMENE, STAB.(7216-56-0)
• EPA Substance Registry System: NEO-ALLOOCIMENE, STAB.(7216-56-0)

Safety Data

• Statements: 10
• RIDADR: 1993
• HazardClass: 3.2
• PackingGroup: III
• Hazardous Substances Data: 7216-56-0(Hazardous Substances Data)

Usage

InChI:InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5-

Upstream product

• 3338-55-4 (Z)-ocimene 
• 7785-70-8 (+)-α-pinene 
• 7785-26-4 (-)-α-pinene 
• 3016-19-1 (E,E)-2,6-dimethyl-2,4,6-octatriene 
• 7785-26-4 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene 
• 17202-19-6 2,6-dimethyloctatriene-2,cis-4,cis-6 
• 673-84-7 cis-alloocimene 
• 80-56-8 rac-α-pinene 
• 7216-56-0 4E,6Z-alloocimene 

Downstream Products

• 3016-19-1 (E,E)-2,6-dimethyl-2,4,6-octatriene 
• 673-84-7 cis-alloocimene 
• 17202-19-6 2,6-dimethyloctatriene-2,cis-4,cis-6 
• 7216-56-0 4E,6Z-alloocimene 
• 1148-41-0 3,4-dimethyl-6-(2-methyl-propenyl)-cyclohex-4-ene-1,2-dicarboxylic acid 
• 2225-85-6 (3RS,6RS,7RS)-2,3;6,7-diepoxy-2,6-dimethyl-oct-4t-ene 
• 2225-85-6 (3RS,6RS,7SR)-2,3;6,7-diepoxy-2,6-dimethyl-oct-4t-ene 

Relevant articles and documents

A comparative study on the gas-phase and liquid-phase thermal isomerization reaction of α-pinene

In this paper, a method of preparation of ocimene is investigated, which is obtained from isomerization reaction of α-pinene. Two kinds of experimental apparatus are established for the investigation of the thermal isomerization reaction of α-pinene. The behavior of thermal isomerization reaction of α-pinene is respectively discussed in the gas phase and in the liquid phase. Under gas phase conditions, the conversion of α-pinene is 80% and the selectivity of ocimene is 30%-33%. Under liquid phase conditions, the conversion of α-pinene is 60% and the selectivity of ocimene is 50%-54%. According to the kinetic-molecular theory of ideal gases, two kinds of reaction models are proposed to visualize the reaction process. In addition, the mechanism and kinetics of thermal isomerization reaction of α-pinene are respectively discussed. The conclusion is that the gas phase reaction temperature is calculated to be 390-450 °C and the liquid phase reaction temperature is calculated to be 450-550°C. From a bond dissociation energy point of view, results support the hypothesis that the reaction involves biradical intermediates. Copyright

Kinetics of thermal conversions of monoterpenic compounds in supercritical lower alcohols

The most important information concerning thermal conversions of vegetable terpenes (α-pinene, β-pinene, turpentine, and cis-verbenol) in supercritical lower alcohols is systematized. The kinetics of selected reactions is reported and is compared with the kinetics of the same reactions in the gas and liquid phases. Thermodynamic calculations of the phase states and kinetic parameters are presented for a number of multicomponent multiphase systems containing terpenes and lower alcohols. The effect of the supercritical solvent pressure on the rate and selectivity of the selected reactions is reported.

Mechanistic and kinetic insights into the thermally induced rearrangement of α-pinene

(Chemical Equation Presented) The thermal rearrangement of α-pinene (1) is interesting from mechanistic as well as kinetic point of view. Carrier gas pyrolyses with 1 and its acyclic isomers ocimene (2) and alloocimene (3) were performed to investigate the thermal network of these hydrocarbons. Kinetic analysis of the major reaction steps allows for a deeper insight in the reaction mechanism. Thus it was possible to explain the racemization of 1, the formation of racemic limonene (4), and the absence of the primary pyrolysis product 2 in the reaction mixture resulting from thermal rearrangement of 1. Results supported the conclusion that the reactions starting with 1 involve biradical transition states.