Isophorone

Base Information

• Chemical Name: Isophorone
• CAS No.: 78-59-1
• Molecular Formula: C9H14O
• Molecular Weight: 138.21
• Hs Code.: 2914190090
• European Community (EC) Number: 201-126-0
• ICSC Number: 0169
• NSC Number: 403657,4881
• UN Number: 1993
• UNII: 2BR99VR6WA
• DSSTox Substance ID: DTXSID8020759
• Nikkaji Number: J1.954B
• Wikipedia: Isophorone
• Wikidata: Q415519
• Metabolomics Workbench ID: 44741
• ChEMBL ID: CHEMBL1882894
• Mol file: 78-59-1.mol

Synonyms:diisophorone;isophorone

Chemical Property of Isophorone

Chemical Property:

• Appearance/Colour: light yellow liquid
• Vapor Pressure: 0.15mmHg at 25°C
• Melting Point: -8 °C(lit.)
• Refractive Index: n20/D 1.476(lit.)
• Boiling Point: 215.2 °C at 760 mmHg
• Flash Point: 84.4 °C
• PSA: 17.07000
• Density: 0.905 g/cm³
• LogP: 2.32180
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 138.104465066
• Heavy Atom Count: 10
• Complexity: 187

Purity/Quality:

99.5% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn:Harmful
• Statements: R21/22:; R36/37:; R40:
• Safety Statements: S13:; S23:; S36/37/39:; S46:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Aliphatic Ketones, Other
• Canonical SMILES: CC1=CC(=O)CC(C1)(C)C
• Inhalation Risk: A harmful contamination of the air will be reached rather slowly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance and the vapour are irritating to the eyes and respiratory tract. The substance may cause effects on the central nervous system.

Technology Process of Isophorone

There total 137 articles about Isophorone 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: 87.0%

(3,5,5-trimethyl-cyclohex-2-enyloxymethyl)-benzene (207395-09-3) → 3,5,5-Trimethylcyclohex-2-en-1-one (78-59-1) + benzaldehyde (100-52-7)

Guidance literature:

With pyridinium chlorochromate; In dichloromethane; for 8h; Heating;

DOI:10.1016/S0040-4039(98)00235-4

Reference yield:

→ 3,5,5-Trimethylcyclohex-2-en-1-one (78-59-1) + isophoronenitrile (7027-11-4)

Guidance literature:

With phosphoric acid; In water; at 50 ℃;

Reference yield:

→ 3,5,5-Trimethylcyclohex-2-en-1-one (78-59-1) + isophoronenitrile (7027-11-4)

Guidance literature:

With phosphoric acid; In water;

upstream raw materials:

formic acid

5,5-Dimethyl-3-(2'-methyl-1'-propen-1'-yl)-2-cyclohexen-1-on

2,3-dimethyl-2,3-butane diol

6-hydroxy-2,6-dimethyl-hept-2-en-4-one

Downstream raw materials:

3-ethyl-2-(3,5,5-trimethyl-cyclohex-2-enylidenemethyl)-benzoxazolium; iodide

3-ethyl-2-(3,5,5-trimethyl-cyclohex-2-enylidenemethyl)-benzoselenazolium; iodide

3-ethyl-2-thioxo-5-(3,5,5-trimethyl-cyclohex-2-enylidene)-thiazolidin-4-one

3,5,5,3',5',5'-hexamethyl-6,6'-hexanediyl-bis-cyclohex-2-enone

Refernces

Highly Twisted Ethylene Dianion Dilithium Stabilized by Phenyl and Sillyl Groups

10.1246/bcsj.68.3215

The research focuses on the synthesis, characterization, and structural analysis of highly twisted ethylene dianion dilithiums stabilized by phenyl and silyl groups. The purpose of the study was to investigate the structure and bonding of organolithium compounds, specifically 1,2-dilithioethane derivatives, which are of significant interest due to their theoretical and experimental properties. The researchers synthesized and characterized phenyl- and silyl-substituted ethylene dianion dilithiums, namely [1-phenyl-1,2,2-tris(trimethylsilyl)ethylene][bis[(dimethoxyethane)lithium(I)]] (2) and [1,1-diphenyl-2,2-bis(trimethylsilyl)ethylene][tris(tetrahydrofuran)dilithium(I)] (4), using X-ray crystallography and NMR spectroscopy. The conclusions drawn from the study were that these dianions are stabilized by both phenyl and silyl groups, and there is a substantial delocalization of the negative charge into the phenyl ring.

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