Pelretin

Base Information

Chemical Name:Pelretin
CAS No.:91587-01-8
Molecular Formula:C23H28 O2
Molecular Weight:336.47
Hs Code.:
UNII:H9MC68UEZ9
ChEMBL ID:CHEMBL39861
DSSTox Substance ID:DTXSID101032023
NCI Thesaurus Code:C170305
Wikidata:Q7161723
Wikipedia:Pelretin
Mol file:91587-01-8.mol

Synonyms:PELRETIN;91587-01-8;BASF 43915;ORF 18704;RWJ 18704;H9MC68UEZ9;BASF-43915;ORF-18704;RWJ-18704;(E,E,E)-p-(4-Methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3,5-hexatrienyl)benzoic acid;4-((1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hexa-1,3,5-trien-1-yl)benzoic acid;Benzoic acid, 4-(4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3,5-hexatrienyl)-, (E,E,E)-;Benzoic acid, 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3,5-hexatrien-1-yl]-;Pelretin [USAN:INN];UNII-H9MC68UEZ9;PELRETIN [USAN];Pelretin (USAN/INN);PELRETIN [INN];CHEMBL39861;SCHEMBL666635;SCHEMBL5084188;DTXSID101032023;AKOS040753451;4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzoic acid;D05402;Q7161723

Suppliers and Price of Pelretin

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

American Custom Chemicals Corporation
PELRETIN 95.00%
5MG
$ 505.41

Total 1 raw suppliers

Chemical Property of Pelretin

Chemical Property:

Vapor Pressure:4.46E-11mmHg at 25°C
Boiling Point:506.4°Cat760mmHg
Flash Point:234.9°C
PSA：37.30000
Density:1.07g/cm³
LogP:6.42710
XLogP3:6.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:5
Exact Mass:336.208930132
Heavy Atom Count:25
Complexity:594

Purity/Quality:

99% ^*data from raw suppliers

PELRETIN 95.00% ^*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=CC2=CC=C(C=C2)C(=O)O)C
Isomeric SMILES:CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C2=CC=C(C=C2)C(=O)O)/C

Technology Process of Pelretin

There total 4 articles about Pelretin 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: 63.0%

: 91587-14-3
4-[(1E,3E,5E)-4-Methyl-6-(2,6,6-trimethyl-cyclohex-1-enyl)-hexa-1,3,5-trienyl]-benzoic acid ethyl ester

: 91587-01-8
4-<(E)-4-methyl-6-(2,6,6-trimethylcyclohexenyl)-1,3,5-hexatrienyl>benzoic acid

Guidance literature:: With potassium hydroxide; In ethanol; for 0.5h; Heating;
DOI:10.1021/jm00377a022

Reference yield:

: (1Z,3E,5E)-1-(4-carbethoxyphenyl)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3,5-hexatriene

: 91587-01-8
4-<(E)-4-methyl-6-(2,6,6-trimethylcyclohexenyl)-1,3,5-hexatrienyl>benzoic acid

Guidance literature:: With potassium hydroxide; In ethanol; water;

Reference yield:

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

: 91587-01-8
4-<(E)-4-methyl-6-(2,6,6-trimethylcyclohexenyl)-1,3,5-hexatrienyl>benzoic acid

Guidance literature:: Multi-step reaction with 2 steps

1: 1.) LDA / 1.) THF, hexane, 15 min, 2.) THF, hexane, RT, overnight

2: 63 percent / aq. KOH / ethanol / 0.5 h / Heating

With potassium hydroxide; lithium diisopropyl amide; In ethanol;
DOI:10.1021/jm00377a022