beta-Cyclocitral-d5

Base Information

Chemical Name:beta-Cyclocitral-d5
CAS No.:78995-98-9
Molecular Formula:C5H5D5Cl2O2
Molecular Weight:157.197
Hs Code.:
DSSTox Substance ID:DTXSID20486726
Wikidata:Q82328104
Mol file:78995-98-9.mol

Synonyms:78995-98-9;beta-Cyclocitral-d5;3,3-Dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexene-1-carbaldehyde;Pentadeuterio-|A-cyclocitral;beta-Cyclocitral-d5, Technical Grade;beta -Cyclocitral-d5;Pentadeuterio-beta-cyclocitral;DTXSID20486726;?-Cyclocitral-d5, Technical Grade;6,6-Dimethyl-2-(methyl-d3)-1-cyclohexene-3,3-d2-1-carboxaldehyde;AKOS030242801;2-(?H?)methyl-6,6-dimethyl(3,3-?H?)cyclohex-1-ene-1-carbaldehyde

Suppliers and Price of beta-Cyclocitral-d5

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
β-Cyclocitral-d5,TechnicalGrade
50mg
$ 155.00

Medical Isotopes, Inc.
β-Cyclocitral-d5,TechnicalGrade
250 mg
$ 1800.00

American Custom Chemicals Corporation
BETA-CYCLOCITRAL-D5 95.00%
5MG
$ 503.86

Total 6 raw suppliers

Chemical Property of beta-Cyclocitral-d5

Chemical Property:

Vapor Pressure:0.176mmHg at 25°C
Boiling Point:101-1030C/10Torr
Flash Point:76.928°C
PSA：17.07000
Density:0.979g/cm³
LogP:2.71190
Storage Temp.:-86°C Freezer
Solubility.:Chloroform, Dichloromethane
XLogP3:2.4
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:157.151498859
Heavy Atom Count:11
Complexity:199

Purity/Quality:

95% atom D ^*data from raw suppliers

β-Cyclocitral-d5,TechnicalGrade ^*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=O
Isomeric SMILES:[2H]C1(CCC(C(=C1C([2H])([2H])[2H])C=O)(C)C)[2H]
Uses (3,3,4,4,4-D5)-(E/Z)-1-[4-(2-Chloroethoxy)phenyl]-1-[4-hydroxyphenyl]-2-phenyl-1-butene contains 10-20% of the alpha isomer. The exact amount has not been quantified (3,3,4,4,4-D5)-(E/Z)-1-[4-(2-Chloroethoxy)phenyl]-1-[4-hydroxyphenyl]-2-phenyl-1-butene contains 10-20% of the alpha isomer. The exact amount has not been quantified.

Technology Process of beta-Cyclocitral-d5

There total 1 articles about beta-Cyclocitral-d5 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:

: 14505-74-9,41721-03-3,59462-59-8,432-24-6
α-cyclocitral

: 78995-98-9
pentadeuterio-β-cyclocitral

Guidance literature:: With deuteromethanol; sodium; for 250h;
DOI:10.1021/jm00142a018

Reference yield: 80.2%

: 78995-98-9
pentadeuterio-β-cyclocitral

: 74-86-2,25067-58-7
acetylene

: 111268-57-6
1-<2'-(trideuteriomethyl)-6',6'-dimethyl-3',3'-dideuterio-1'-cyclohexen-1'-yl>-2-propyn-1-ol

Guidance literature:: With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃;
DOI:10.1021/ja00258a041

Reference yield:

: 78995-98-9
pentadeuterio-β-cyclocitral

: 4,4-dimethyl-1-<6',6'-dimethyl-2'-(trideuteriomethyl)-3',3'-dideuterio-1'-cyclohexen-1'-yl>-1,2-pentadiene

Guidance literature:: Multi-step reaction with 3 steps

1: 80.2 percent / n-BuLi / hexane; tetrahydrofuran / -78 °C

2: 87.1 percent / n-BuLi / hexane; diethyl ether

3: 88 percent / CuCN / diethyl ether; pentane / 2 h / -78 °C

With n-butyllithium; In tetrahydrofuran; diethyl ether; hexane; pentane;
DOI:10.1021/ja00258a041