3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one

Base Information

Chemical Name:3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one
CAS No.:74233-41-3
Molecular Formula:C13H20 O2
Molecular Weight:208.301
Hs Code.:
European Community (EC) Number:277-784-8
DSSTox Substance ID:DTXSID70995712
Nikkaji Number:J318.937F
Wikidata:Q82987288
Mol file:74233-41-3.mol

Synonyms:3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one;74233-41-3;EINECS 277-784-8;GSTVTHMQXVKNQF-UHFFFAOYSA-;DTXSID70995712;3-Oxo-7,8-dihydro-alpha-ionone;3-Oxo-7,8-dihydro-.alpha.-ionone;BS-1364;EN300-19461967;3,5,5-Trimethyl-4-(3-oxobutyl)-2-cyclohexen-1-one;2-Cyclohexen-1-one, 3,5,5-trimethyl-4-(3-oxobutyl)-;3,5,5-Trimethyl-4-(3-oxobutyl)-2-cyclohexen-1-one #;4-(3-keto-butyl)-3,5,5-trimethyl-cyclohex-2-en-1-on

Suppliers and Price of 3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one

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
3,5,5-Trimethyl-4-(3-oxobutyl)-2-cyclohexen-1-one
10mg
$ 1320.00

TRC
3,5,5-Trimethyl-4-(3-oxobutyl)-2-cyclohexen-1-one
1mg
$ 165.00

Total 7 raw suppliers

Chemical Property of 3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one

Chemical Property:

Vapor Pressure:0.000729mmHg at 25°C
Boiling Point:307.3°C at 760 mmHg
Flash Point:114.9°C
PSA：34.14000
Density:0.945g/cm³
LogP:2.91710
XLogP3:1.4
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:208.146329876
Heavy Atom Count:15
Complexity:311

Purity/Quality:

99% ^*data from raw suppliers

3,5,5-Trimethyl-4-(3-oxobutyl)-2-cyclohexen-1-one ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=CC(=O)CC(C1CCC(=O)C)(C)C
Uses 3,5,5-Trimethyl-4-(3-oxobutyl)-2-cyclohexen-1-one is a related compound of isophorone, which is used as a solvent for various application (adhesives, paints, pesticides, etc.).

Technology Process of 3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one

There total 7 articles about 3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one 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: 84.0%

: 1-((1S,2R,4S)-1-Hydroxy-5,8,8-trimethyl-bicyclo[2.2.2]oct-5-en-2-yl)-ethanone

: 74233-41-3
4-(2,6,6-Trimethyl-4-oxocyclohex-2-enyl)butan-2-one

Guidance literature:: With hydrogenchloride; In tetrahydrofuran; at 25 ℃; for 1h;
DOI:10.1039/p19960002397

Reference yield:

: 127-41-3,6901-97-9,14398-36-8,24190-29-2,30685-95-1,31798-12-6,52340-45-1,67529-94-6,67529-95-7
alpha-ionone

: 74233-41-3
4-(2,6,6-Trimethyl-4-oxocyclohex-2-enyl)butan-2-one

Guidance literature:: Multi-step reaction with 4 steps

1: 90 percent / H₂ / Raney nickel

2: 80 percent / benzene

3: (t-BuO)2CrO₂, acetic anhydride / CCl₄ / 24 h / 70 °C

4: aq. acid / acetone / Ambient temperature

With hydrogen; acetic anhydride; nickel; In tetrachloromethane; acetone; benzene;