Heptyl octanoate

Base Information

• Chemical Name: Heptyl octanoate
• CAS No.: 4265-97-8
• Molecular Formula: C15H30O2
• Molecular Weight: 242.402
• Hs Code.: 2915900090
• European Community (EC) Number: 224-252-8
• NSC Number: 23958
• UNII: RV47OTT39J
• DSSTox Substance ID: DTXSID80195382
• Nikkaji Number: J115.087A
• Wikidata: Q27288302
• Metabolomics Workbench ID: 47275
• Mol file: 4265-97-8.mol

Synonyms:heptyl octanoate

Chemical Property of Heptyl octanoate

Chemical Property:

• Vapor Pressure: 0.00208mmHg at 25°C
• Melting Point: -10.6°C
• Refractive Index: 1.437
• Boiling Point: 290.3 °C at 760 mmHg
• Flash Point: 130 °C
• PSA: 26.30000
• Density: 0.866 g/cm³
• LogP: 4.86050
• XLogP3: 5.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 13
• Exact Mass: 242.224580195
• Heavy Atom Count: 17
• Complexity: 166

Purity/Quality:

99% ^*data from raw suppliers

HEPTYL CAPRYLATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC(=O)OCCCCCCC
• Description: Heptyl octanoate has an oily, green odor and flavor. Prepared by direct esterification of n-heptanol with n-octanoic acid.

Technology Process of Heptyl octanoate

There total 5 articles about Heptyl octanoate 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: 50.0%

2-Heptanol (52390-72-4,543-49-7) + Octanoic acid (124-07-2) → 2-heptyl octanoate (4265-97-8)

Guidance literature:

With sulfuric acid; at 120 ℃; for 3h;

DOI:10.1016/0031-9422(88)80658-7

Reference yield:

octanoic acid anhydride (623-66-5) → 2-heptyl octanoate (4265-97-8)

Guidance literature:

With iodine; ozone; mercury(II) oxide;

DOI:10.1021/jo00834a075

Reference yield:

n-heptan1ol (111-70-6) + Octanoic acid (124-07-2) → 2-heptyl octanoate (4265-97-8)

Guidance literature:

With 10.2 wt.% (Zr)UiO-66(NH₂)/silica(A); at 75 ℃;

DOI:10.1002/anie.201706721

upstream raw materials:

octanoic acid anhydride

2-Heptanol

Octanoic acid

n-heptan1ol

Refernces

• 1、 Yuan, Gang,Wu, Chan,Zeng, Guorong,Niu, Xiaopo,Shen, Guoqiang,Wang, Li,Zhang, Xiangwen,Luque, Rafael,Wang, Qingfa. "Kolbe Electrolysis of Biomass-Derived Fatty Acids Over Pt Nanocrystals in an Electrochemical Cell". . p. 642 - 648. Retrieved 2019/12/24.