7-Tridecanone

Base Information

• Chemical Name: 7-Tridecanone
• CAS No.: 462-18-0
• Molecular Formula: C13H26O
• Molecular Weight: 198.349
• Hs Code.: 2914190090
• European Community (EC) Number: 207-324-3
• NSC Number: 77941
• UNII: L0RDD0T8DG
• DSSTox Substance ID: DTXSID8022034
• Nikkaji Number: J113.365I
• Wikidata: Q27282559
• Mol file: 462-18-0.mol

Synonyms:7-Tridecanone;TRIDECAN-7-ONE;462-18-0;Dihexyl ketone;Enanthone;Hexyl ketone;Di-n-hexyl ketone;DIHEXADECYL KETONE;EINECS 207-324-3;UNII-L0RDD0T8DG;NSC 77941;L0RDD0T8DG;BRN 1757672;AI3-11050;NSC-77941;4-01-00-03315 (Beilstein Handbook Reference);dihexylketone;di-n-hexylketone;hexylcarbonylhexyl;hexyl hexyl ketone;di-Normal-hexyl ketone;Dihexyl ketone, 97%;NCIOpen2_000905;SCHEMBL36634;DTXSID8022034;NSC77941;MFCD00009543;AKOS001305499;AS-50363;J113.365I;LS-157156;CS-0152307;D1546;FT-0632169;EN300-19771;O12155;Q27282559;Z104475286

Chemical Property of 7-Tridecanone

Chemical Property:

• Vapor Pressure: 0.0121mmHg at 25°C
• Melting Point: 30-32.5oC(lit.)
• Refractive Index: 1.4357 (estimate)
• Boiling Point: 260.7°Cat760mmHg
• Flash Point: 79.7°C
• PSA: 17.07000
• Density: 0.825g/cm³
• LogP: 4.49630
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 10
• Exact Mass: 198.198365449
• Heavy Atom Count: 14
• Complexity: 115

Purity/Quality:

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

7-Tridecanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCC(=O)CCCCCC
• Uses: 7-Tridecanone is an isomer of 2-Tridecanone which is a flavor component of many food products. 7-Tridecanone, however, is much less distributed. It is also used to study the toxicity of narcotic industrial chemicals.

Technology Process of 7-Tridecanone

There total 113 articles about 7-Tridecanone 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: 99.0%

tridecan-7-ol (927-45-7) → tridecan-7-one (462-18-0)

Guidance literature:

With N-chloro-succinimide; N-(phenylthio)-N-(tert-butyl)amine; potassium carbonate; 4 A molecular sieve; In dichloromethane; at 20 ℃; for 1h;

DOI:10.1016/S0040-4020(03)00479-4

Reference yield: 96.0%

n-hexylmercury(II) bromide (18431-36-2) → tridecan-7-one (462-18-0)

Guidance literature:

With potassium iodide; In N,N-dimethyl-formamide; at 80 ℃; for 20h;

Reference yield: 92.0%

methoxymethyl ether of (E)-4-hexyl-1-trimethylsilyl-1-decen-4-ol → tridecan-7-one (462-18-0)

Guidance literature:

With titanium tetrachloride; In dichloromethane; at -78 ℃; for 0.5h;

DOI:10.1016/0040-4039(94)80026-X

upstream raw materials:

tetrachloromethane

diethyl ether

ethyl heptanoate

tert-butylmagnesium chloride

Downstream raw materials:

7-hydroxy-7-(3-phenyl-propyl)-tridecane

propene

Tridecane

ethyl heptanoate

Refernces

• 1、 Chen, Yi-Ru,Zhang, Yong-Yun,Yeh, Ming-Che,Luo, Ying-Ting,Ong, Chi Wi. "Long-Range Self-Assembly of an Electron-Deficient Hexaazatrinaphthylene with Out-of-Plane Substituents". . p. 613 - 618. Retrieved 2019/12/24.
• 2、 Maeda, Hironori,Nara, Hideki,Shimizu, Hideo. "Highly productive α-alkylation of ketones with alcohols mediated by an Ir-oxalamidato/solid base catalyst system". supporting information. p. 2772 - 2779. Retrieved 2020/12/29.