Heptanoate

Base Information

• Chemical Name: Heptanoate
• CAS No.: 7563-37-3
• Molecular Formula: C7H13O2
• Molecular Weight: 129.179
• European Community (EC) Number: 231-459-7
• DSSTox Substance ID: DTXSID101340406
• Nikkaji Number: J307.882E
• Wikidata: Q27114899
• Mol file: 7563-37-3.mol

Synonyms:Heptanoate;Heptanoic acid, ion(1-);enanthate;7563-37-3;enanthylate;heptoate;oenanthate;oenanthylate;n-heptanoate;n-heptylate;n-heptoate;1-hexanecarboxylate;heptylate;CH3-[CH2]5-COO(-);EINECS 231-459-7;C7H13O2;C7H14O2.1/2Zn;C7-H14-O2.1/2Zn;C7-H13-O2;amylacetate;D0L7UB;CHEBI:32362;DTXSID101340406;BDBM50240408;STL483842;AKOS024438002;A802301;Q27114899

Chemical Property of Heptanoate

Chemical Property:

• Boiling Point: 222.6 °C at 760 mmHg
• Flash Point: 99.2 °C
• PSA: 40.13000
• LogP: 0.70670
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 129.091554653
• Heavy Atom Count: 9
• Complexity: 73.5

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(=O)[O-]

Technology Process of Heptanoate

There total 10 articles about 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:

oenanthic acid (111-14-8) → heptanoate (7563-37-3)

Guidance literature:

With sodium hydroxide; In ethanol; water; for 0.416667h; Thermodynamic data; ΔH;

DOI:10.1021/ja00020a036

Reference yield:

ethyl heptanoate (106-30-9) → ethanol (64-17-5) + heptanoate (7563-37-3)

Guidance literature:

With sodium hydroxide; In ethanol; water; for 0.416667h; Thermodynamic data; ΔH;

DOI:10.1021/ja00020a036

Reference yield:

C42H70O35*C13H17NO4 → heptanoate (7563-37-3)

Guidance literature:

With Carbonate buffer; In water; at 25 ℃; Rate constant; investigation of the rate of hydrolysis, catalytic rate constant and dissociation constant are determined (spectrometric monitoring);

DOI:10.1246/cl.1985.159

upstream raw materials:

oenanthic acid

ethyl heptanoate

m-nitrophenyl hexanoate

p-nitrophenyl heptanoate

Refernces

• 1、 Gadosy, Timothy A.,Tee, Oswald S.. "The Kinetics of Basic Cleavage of Nitrophenyl Alkanoate Esters by 'Hydroxypropyl-β-cyclodextrin' in Aqueous Solution". . p. 715 - 722. Retrieved 2007/10/02.
• 2、 Tee, Oswald S.,Du, Xian-xian. "Contrasting Behaviors in the Cleavage of Aryl Alkanoates by α- and β-Cyclodextrins in Basic Aqueous Solution". . p. 1837 - 1839. Retrieved 2007/10/02.