2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-

Base Information

Chemical Name:2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-
CAS No.:1946-74-3
Molecular Formula:C10H12O2
Molecular Weight:164.204
Hs Code.:2914400090
UNII:6TU33PGY8A
DSSTox Substance ID:DTXSID70173098
Nikkaji Number:J12.272F
Wikipedia:Thujaplicin
Wikidata:Q83043198
Metabolomics Workbench ID:123180
ChEMBL ID:CHEMBL1275969
Mol file:1946-74-3.mol

Synonyms:alpha-thujaplicin

Suppliers and Price of 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-

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

Total 4 raw suppliers

Chemical Property of 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-

Chemical Property:

Vapor Pressure:9.33E-05mmHg at 25°C
Melting Point:34 °C
Boiling Point:302.8°C at 760 mmHg
PKA:7.40±0.40(Predicted)
Flash Point:127.9°C
PSA：37.30000
Density:1.127g/cm³
LogP:1.87580
XLogP3:2.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:164.083729621
Heavy Atom Count:12
Complexity:280

Purity/Quality:: 98%,99%, ^*data from raw suppliers

Safty Information:

Pictogram(s): A poison.
Hazard Codes:A poison.

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(C)C1=C(C(=O)C=CC=C1)O

Technology Process of 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-

There total 14 articles about 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)- 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:

: C₁₇H₁₆O₂

: 1946-74-3
2-hydroxy-3-isopropyl-2,4,6-cycloheptatrien-1-one

Guidance literature:: With palladium 10% on activated carbon; hydrogen; In methanol; at 50 ℃; for 4h; under 775.743 Torr;

Reference yield:

: 48124-36-3
3-isopropenyl tropolone

: 1946-74-3
2-hydroxy-3-isopropyl-2,4,6-cycloheptatrien-1-one

Guidance literature:: With hydrogen; 5% Pd on active carbon; In ethanol; for 11h;
DOI:10.1248/bpb.24.607

Reference yield:

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 1946-74-3
2-hydroxy-3-isopropyl-2,4,6-cycloheptatrien-1-one

Guidance literature:: Multi-step reaction with 4 steps

1: potassium carbonate / acetonitrile / 16 h / 25 °C / Inert atmosphere; Reflux

2: N-Bromosuccinimide / tetrachloromethane / 3 h / 25 - 80 °C / Inert atmosphere

3: caesium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / water; 1,4-dioxane / 16 h / 25 - 100 °C / Inert atmosphere

4: palladium 10% on activated carbon; hydrogen / methanol / 4 h / 50 °C / 775.74 Torr

With N-Bromosuccinimide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; palladium 10% on activated carbon; hydrogen; potassium carbonate; caesium carbonate; In 1,4-dioxane; methanol; tetrachloromethane; water; acetonitrile;