1,4-Dioxacycloheptadecane-5,17-dione

Base Information

• Chemical Name: 1,4-Dioxacycloheptadecane-5,17-dione
• CAS No.: 105-95-3
• Deprecated CAS: 91462-25-8
• Molecular Formula: C15H26O4
• Molecular Weight: 270.369
• Hs Code.: 29171900
• European Community (EC) Number: 203-347-8
• NSC Number: 46155
• UNII: 9A87HC7ROD
• DSSTox Substance ID: DTXSID1044774
• Nikkaji Number: J45.855D
• Wikidata: Q21099110
• RXCUI: 1314363
• Metabolomics Workbench ID: 49057
• ChEMBL ID: CHEMBL2059298
• Mol file: 105-95-3.mol

Synonyms:1,4-dioxacycloheptadecane-5,17-dione;Astratone;ethylene brassylate;Musk T

Chemical Property of 1,4-Dioxacycloheptadecane-5,17-dione

Chemical Property:

• Appearance/Colour: colorless transparent liquid
• Vapor Pressure: 8.34E-09mmHg at 25°C
• Melting Point: -8 °C
• Refractive Index: n20/D 1.47(lit.)
• Boiling Point: 476.1 °C at 760 mmHg
• Flash Point: 243.9 °C
• PSA: 52.60000
• Density: 0.977 g/cm³
• LogP: 3.37750
• Water Solubility.: 14.8mg/L at 20℃
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 270.18310931
• Heavy Atom Count: 19
• Complexity: 237

Purity/Quality:

99% ^*data from raw suppliers

Ethylene Glycol Brassylate >95.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi:Irritant
• Statements: R38:
• Safety Statements: S26:; S36:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CCCCCC(=O)OCCOC(=O)CCCCC1

Technology Process of 1,4-Dioxacycloheptadecane-5,17-dione

There total 2 articles about 1,4-Dioxacycloheptadecane-5,17-dione 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: 74.0%

brassylic acid (505-52-2) + ethylene glycol (107-21-1) → 1,4-dioxa-cycloheptadecane-5,17-dione (105-95-3,91462-25-8)

Guidance literature:

With pentafluorobenzoylchloride; triethylamine; In toluene; at 110 ℃; for 48h;

DOI:10.1002/anie.202105882

Reference yield:

brassylic acid (505-52-2) → 1,4-dioxa-cycloheptadecane-5,17-dione (105-95-3,91462-25-8)

Guidance literature:

With ethylene glycol; at 200 ℃; under 2 Torr; Erhitzen des Reaktionsprodukts mit wenig Zinn(II)-chlorid-dihydrat unter 1 Torr auf 270grad;

DOI:10.1021/ja01308a047

Reference yield: 98.0%

1,4-dioxa-cycloheptadecane-5,17-dione (105-95-3,91462-25-8) → 1,13-tridecanediol (13362-52-2)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; for 3.5h; Ambient temperature;

upstream raw materials:

brassylic acid

ethylene glycol

Downstream raw materials:

1,13-tridecanediol

13-bromo-1-tridecylalcohol

(Z)-14-tricosen-1-ol

(Z)-14-tricosenyl tosylate

Refernces

• 1、 Iuchi, Yosuke,Obora, Yasushi,Ishii, Yasutaka. "Iridium-catalyzed α-alkylation of acetates with primary alcohols and diols". supporting information; experimental part. p. 2536 - 2537. Retrieved 2010/05/01.