NEO-ALLOOCIMENE, STAB.

Base Information

• Chemical Name: NEO-ALLOOCIMENE, STAB.
• CAS No.: 7216-56-0
• Molecular Formula: C10H16
• Molecular Weight: 136.237
• European Community (EC) Number: 230-603-6
• UNII: 7E8T33HY3A
• DSSTox Substance ID: DTXSID601032028
• Wikidata: Q27268144
• Metabolomics Workbench ID: 114295
• Mol file: 7216-56-0.mol

Synonyms:(4E,6Z)-2,6-Dimethyl-2,4,6-octatriene;GQVMHMFBVWSSPF-DAIHKBMKSA;(4E,6Z)-alloocimene;2,4,6-Octatriene,2,6-dimethyl-,(E,Z);2,6-dimethyl-2,trans-4,cis-6-octatriene;trans-allo-ocimene;cis-allocimene;(E,Z)-2,6-Dimethylocta-2,4,6-triene;triene neo-alloocimene;InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5;2,6-dimethyloctatriene-2,trans-4,trans-6;2,4,6-Octatriene, 2,6-dimethyl-, (E,Z)-;

Chemical Property of NEO-ALLOOCIMENE, STAB.

Chemical Property:

• Vapor Pressure: 83Pa at 20℃
• Melting Point: -20.6°C
• Refractive Index: n20/D 1.546
• Boiling Point: 188.7°Cat760mmHg
• Flash Point: 51.8°C
• PSA: 0.00000
• Density: 0.782g/cm³
• LogP: 3.47500
• Storage Temp.: 2-8°C
• Water Solubility.: 9.38mg/L at 20℃
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 136.125200510
• Heavy Atom Count: 10
• Complexity: 165

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Statements: 10

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=C(C)C=CC=C(C)C
• Isomeric SMILES: C/C=C(/C)\C=C\C=C(C)C

Technology Process of NEO-ALLOOCIMENE, STAB.

There total 19 articles about NEO-ALLOOCIMENE, STAB. which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 30.92%

(-)-α-pinene (7785-26-4,25766-18-1) → (Z)-ocimene (3338-55-4,1856-63-9) + limonene. (138-86-3,555-08-8,8022-90-0,9003-73-0,95327-98-3) + 4E,6Z-alloocimene (7216-56-0,6874-48-2)

Guidance literature:

under 13 - 20 Torr; Inert atmosphere; Pyrolysis; Reflux;

DOI:10.1002/poc.3011

Reference yield:

(+)-α-pinene (7785-70-8,25766-18-1) → D-limonene (5989-27-5,555-08-8,8022-90-0,9003-73-0,95327-98-3) + 4E,6Z-alloocimene (7216-56-0,6874-48-2)

Guidance literature:

In ethanol; at 307.84 ℃; for 0.0194444h; under 91206.1 Torr; Supercritical conditions;

DOI:10.1134/S0023158410020035

Reference yield:

(+)-α-pinene (7785-70-8,25766-18-1) → (E,E)-2,6-dimethyl-2,4,6-octatriene (3016-19-1,6874-48-2) + D-limonene (5989-27-5,555-08-8,8022-90-0,9003-73-0,95327-98-3) + 4E,6Z-alloocimene (7216-56-0,6874-48-2)

Guidance literature:

In ethanol; at 326.84 ℃; for 0.0194444h; under 159611 Torr; Supercritical conditions;

DOI:10.1134/S0023158410020035

upstream raw materials:

4E,6Z-alloocimene

(E,E)-2,6-dimethyl-2,4,6-octatriene

2,6-dimethyloctatriene-2,cis-4,cis-6

(Z)-ocimene

Downstream raw materials:

(E,E)-2,6-dimethyl-2,4,6-octatriene

cis-alloocimene

2,6-dimethyloctatriene-2,cis-4,cis-6

4E,6Z-alloocimene

Refernces

• 1、 He, Jindong,Xie, Meng,Tang, Xiangyang,Qi, Xin. "Kinetic and mechanistic study on the thermal isomerization of ocimene in the liquid phase". scheme or table. p. 373 - 378. Retrieved 2012/07/30.
• 2、 Ermakova,Chibiryaev,Mikenin,Sal'nikova,Anikeev. "The influence of water on the isomerization of α-pinene in a supercritical aqueous-alcoholic solvent". . p. 62 - 67. Retrieved 2008/09/16.