1,3-Cycloheptadiene

Base Information

• Chemical Name: 1,3-Cycloheptadiene
• CAS No.: 4054-38-0
• Molecular Formula: C₇H₁₀
• Molecular Weight: 94.1564
• European Community (EC) Number: 223-762-8
• UNII: J778DM7DZN
• DSSTox Substance ID: DTXSID40193566
• Nikkaji Number: J1.062.592K,J2.289.662H,J736.190D,J80.734F
• Wikipedia: 1,3-Cycloheptadiene
• Wikidata: Q15634177
• Mol file: 4054-38-0.mol

Synonyms:1,3-Cycloheptadiene;Cyclohepta-1,3-diene;4054-38-0;cycloheptadiene;EINECS 223-762-8;J778DM7DZN;(1Z,3Z)-Cyclohepta-1,3-diene;1,3-cyclo-heptadiene;UNII-J778DM7DZN;1,3-Cycloheptadiene, 95%;(1E,3E)-1,3-Cycloheptadiene;(1E,3Z)-1,3-Cycloheptadiene;(1Z,3Z)-1,3-Cycloheptadiene;DTXSID40193566;AKOS015916025;FT-0635112;EN300-91574;F77355;Q15634177

Chemical Property of 1,3-Cycloheptadiene

Chemical Property:

• Vapor Pressure: 18.2mmHg at 25°C
• Melting Point: -110.4°C
• Refractive Index: n20/D 1.498(lit.)
• Boiling Point: 120.5°Cat760mmHg
• Flash Point: 11.1°C
• PSA: 0.00000
• Density: 0.849g/cm³
• LogP: 2.28270
• Storage Temp.: 2-8°C
• Water Solubility.: 619.2mg/L(temperature not stated)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 94.078250319
• Heavy Atom Count: 7
• Complexity: 76.2

Purity/Quality:

98%,99%, ^*data from raw suppliers

1,3-Cycloheptadiene 95% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: F,Xn
• Statements: 11-65
• Safety Statements: 16-23-24/25-62

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC=CC=CC1
• Uses: 1,3-Cycloheptadiene was used in the preparation of enantiopure epoxy cycloheptenyl sulfones.

Technology Process of 1,3-Cycloheptadiene

There total 3 articles about 1,3-Cycloheptadiene 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:

Cyclohepta-1,3-diene (876938-53-3) → cyclohepta-1,3-diene radical cation (4054-38-0,88765-06-4) + heptatriene + all-trans-1,3,5-heptatriene

Guidance literature:

In dichloromethane; at -253.2 ℃; Irradiation; electronic spectra of the produced radical mixture; the radicals were investigated;

DOI:10.1021/j150657a011

Reference yield:

norbornene (498-66-8) → cyclohepta-1,3-diene radical cation (4054-38-0,88765-06-4) + norbornene (76995-78-3) + heptatriene + all-trans-1,3,5-heptatriene

Guidance literature:

In dichloromethane; at -253.2 ℃; Irradiation; electronic spectra of the produced radical mixture; the radicals were investigated;

DOI:10.1021/j150657a011

Reference yield:

Cyclohepta-1,3-diene (876938-53-3) → cycloheptadienyl anion (4054-38-0,88765-06-4)

Guidance literature:

With [(trimethylsilyl)methyl]potassium; In tetrahydrofuran-d8; at 0 ℃; for 1h; Product distribution;

upstream raw materials:

Cyclohepta-1,3-diene

norbornene

Refernces

• 1、 Sustmann, Reiner,Dern, Heinz-Juergen. "Investigation of Rearrangement Reactions of Cyclic Allyl and Pentadienyl Anions". . p. 2958 - 2971. Retrieved 2007/10/02.