Heptyl heptanoate

Base Information

• Chemical Name: Heptyl heptanoate
• CAS No.: 624-09-9
• Molecular Formula: C14H28 O2
• Molecular Weight: 228.375
• Hs Code.: 2915900090
• European Community (EC) Number: 210-828-6
• UNII: BG2A3OKN56
• DSSTox Substance ID: DTXSID80211450
• Nikkaji Number: J95.502G
• Wikidata: Q27274649
• Metabolomics Workbench ID: 46562
• Mol file: 624-09-9.mol

Synonyms:Heptyl heptanoate;624-09-9;Heptanoic acid, heptyl ester;Heptyl heptoate;heptanoic acid heptyl ester;UNII-BG2A3OKN56;BG2A3OKN56;EINECS 210-828-6;AI3-02076;Heptylheptanoate;1-Heptylheptanoate;Enanthic acid heptyl ester;1-HEPTYL HEPTANOATE;SCHEMBL3503938;FEMA NO. 4341;HEPTYL HEPTANOATE [FHFI];DTXSID80211450;CHEBI:179775;LMFA07010902;MFCD03701649;AKOS015843132;Heptyl heptanoate, natural (US), 98%;s10717;AS-56832;AM20100527;FT-0689439;A868476;J-521431;Q27274649

Chemical Property of Heptyl heptanoate

Chemical Property:

• Vapor Pressure: 0.00532mmHg at 25°C
• Melting Point: -33°C
• Refractive Index: n20/D1.431
• Boiling Point: 274.7°C at 760 mmHg
• Flash Point: 120°C
• PSA: 26.30000
• Density: 0.858 g/mL at 25 °C
• LogP: 4.47040
• Storage Temp.: 2-8°C
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 12
• Exact Mass: 228.208930132
• Heavy Atom Count: 16
• Complexity: 155

Purity/Quality:

99%, ^*data from raw suppliers

Heptyl heptanoate natural (US), 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCOC(=O)CCCCCC
• Uses: Heptyl heptanoate is a useful research chemical compound.

Technology Process of Heptyl heptanoate

There total 28 articles about Heptyl heptanoate 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: 98.0%

n-heptan1ol (111-70-6) → heptyl heptanoate (624-09-9)

Guidance literature:

With dihydrogen peroxide; bromine; In dichloromethane; water; at 20 ℃; for 6h; Solvent;

Reference yield: 91.0%

n-heptan1ol (111-70-6) → heptanal (111-71-7) + heptyl heptanoate (624-09-9)

Guidance literature:

With dihydrogen peroxide; bromine; In hexane; water; at 20 ℃; for 24h;

Reference yield: 77.0%

heptanal (111-71-7) → heptyl heptanoate (624-09-9)

Guidance literature:

With diisobutylaluminium hydride; In hexane; pentane; at 0 - 20 ℃; for 6h;

DOI:10.1016/j.tet.2007.08.074

upstream raw materials:

heptanal

aluminum ethoxide

n-heptan1ol

oenanthic acid

Downstream raw materials:

1-Heptene

n-heptan1ol

tridecan-7-one

n-heptane

Refernces

• 1、 Karimi, Babak,Ghahremani, Mina,Vali, Hojatollah,Ciriminna, Rosaria,Pagliaro, Mario. "Aerobic oxidation and oxidative esterification of alcohols through cooperative catalysis under metal-free conditions". supporting information. p. 8897 - 8900. Retrieved 2021/09/10.
• 2、 Chai, Huining,Zhang, Guangyao,Tan, Weiqiang,Ma, Jiping. "A robust NNP-type ruthenium (II) complex for alcohols dehydrogenation to esters and pyrroles". . . Retrieved 2019/12/03.