1,3,3-Trimethyl-2-[(1E,3E)-3-methyl-1,3-hexadien-5-ynyl]-cyclohexane

Base Information

Chemical Name:1,3,3-Trimethyl-2-[(1E,3E)-3-methyl-1,3-hexadien-5-ynyl]-cyclohexane
CAS No.:25576-25-4
Molecular Formula:C16H22
Molecular Weight:214.351
Hs Code.:
DSSTox Substance ID:DTXSID40476503
Wikidata:Q82307932
Mol file:25576-25-4.mol

Synonyms:25576-25-4;1,3,3-Trimethyl-2-[(1E,3E)-3-methyl-1,3-hexadien-5-ynyl]-cyclohexane;(E,E)-1,3,3-Trimethyl-2-(3-methyl-1,3-hexadien-5-ynyl)cyclohexene;1,3,3-trimethyl-2-[(1E,3E)-3-methylhexa-1,3-dien-5-ynyl]cyclohexene;DTXSID40476503;J-016055

Suppliers and Price of 1,3,3-Trimethyl-2-[(1E,3E)-3-methyl-1,3-hexadien-5-ynyl]-cyclohexane

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

TRC
1,3,3-Trimethyl-2-[(1E,3E)-3-methyl-1,3-hexadien-5-ynyl]-cyclohexane
100mg
$ 1230.00

Total 4 raw suppliers

Chemical Property of 1,3,3-Trimethyl-2-[(1E,3E)-3-methyl-1,3-hexadien-5-ynyl]-cyclohexane

Chemical Property:

Boiling Point:299.2±9.0 °C(Predicted)
PSA：0.00000
Density:0.919±0.06 g/cm3(Predicted)
LogP:4.64870
Solubility.:Chloroform, Dichloromethane, Ethyl Acetate, Hexane
XLogP3:4.9
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:0
Rotatable Bond Count:2
Exact Mass:214.172150702
Heavy Atom Count:16
Complexity:391

Purity/Quality:

97% ^*data from raw suppliers

1,3,3-Trimethyl-2-[(1E,3E)-3-methyl-1,3-hexadien-5-ynyl]-cyclohexane ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=C(C(CCC1)(C)C)C=CC(=CC#C)C
Isomeric SMILES:CC1=C(C(CCC1)(C)C)/C=C/C(=C/C#C)/C
Uses Intermediate in the preparation of Retinoic Acid derivatives.

Technology Process of 1,3,3-Trimethyl-2-[(1E,3E)-3-methyl-1,3-hexadien-5-ynyl]-cyclohexane

There total 15 articles about 1,3,3-Trimethyl-2-[(1E,3E)-3-methyl-1,3-hexadien-5-ynyl]-cyclohexane 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: 85.0%

: 3917-41-7
(2E,4E)-3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4-pentadienal

: 18107-18-1
diazomethyl-trimethyl-silane

: 25576-25-4
(3E,5E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3,5-hexadien-1-yne

Guidance literature:: With lithium diisopropyl amide; In tetrahydrofuran; at -78 ℃;
DOI:10.1021/ja0581604

Reference yield:

: 79-77-6,14901-07-6
(E)-β-ionone

: 25576-25-4
(3E,5E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3,5-hexadien-1-yne

Guidance literature:: Multi-step reaction with 4 steps

1: 91 percent / NaH / diethyl ether / 20 °C

2: LiAlH₄ / diethyl ether / -78 °C

3: TPAP; NMO / CH₂Cl₂ / 20 °C

4: 85 percent / LDA / tetrahydrofuran / -78 °C

With lithium aluminium tetrahydride; N-methyl-2-indolinone; tetrapropylammonium perruthennate; sodium hydride; lithium diisopropyl amide; In tetrahydrofuran; diethyl ether; dichloromethane;
DOI:10.1021/ja0581604

Reference yield:

: 3917-39-3
(2E,4E)-3-methyl-5-(2,6,6-trimethyl-1-cyclohexenyl)-2,4-pentadien-1-ol

: 25576-25-4
(3E,5E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3,5-hexadien-1-yne

Guidance literature:: Multi-step reaction with 2 steps

1: TPAP; NMO / CH₂Cl₂ / 20 °C

2: 85 percent / LDA / tetrahydrofuran / -78 °C

With N-methyl-2-indolinone; tetrapropylammonium perruthennate; lithium diisopropyl amide; In tetrahydrofuran; dichloromethane;
DOI:10.1021/ja0581604