7-oxoheptyl Acetate

Base Information

• Chemical Name: 7-oxoheptyl Acetate
• CAS No.: 29425-54-5
• Molecular Formula: C9H16O3
• Molecular Weight: 172.224
• DSSTox Substance ID: DTXSID00448342
• Nikkaji Number: J450.302C
• Wikidata: Q82267311
• Mol file: 29425-54-5.mol

Synonyms:7-oxoheptyl Acetate;29425-54-5;7-Acetoxyheptanal;Heptanal, 7-(acetyloxy)-;OXO-HEPTYL ACETATE;SCHEMBL1798571;DTXSID00448342;AKOS024329229;F75220;EN300-1722492

Chemical Property of 7-oxoheptyl Acetate

Chemical Property:

• Vapor Pressure: 0.03mmHg at 25°C
• Boiling Point: 244.448oC at 760 mmHg
• Flash Point: 100.331oC
• PSA: 43.37000
• Density: 0.968g/cm3
• LogP: 1.69890
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 172.109944368
• Heavy Atom Count: 12
• Complexity: 132

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OCCCCCCC=O

Technology Process of 7-oxoheptyl Acetate

There total 21 articles about 7-oxoheptyl Acetate 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: 88.0%

acetic acid 7-hydroxyheptyl ester (59694-63-2) → acetic acid 7-oxo-heptyl ester (29425-54-5)

Guidance literature:

With pyridinium chlorochromate; In dichloromethane; at 20 ℃; for 12h;

Reference yield: 85.0%

2-(6-acetoxyhexyl)-1,3-dioxolane (135736-49-1) → acetic acid 7-oxo-heptyl ester (29425-54-5)

Guidance literature:

With Amberlyst 15; In water; acetone; for 24h;

DOI:10.1080/00397919108019797

Reference yield: 79.0%

5-hexenyl acetate (5048-26-0) + carbon monoxide (201230-82-2) → acetic acid 7-oxo-heptyl ester (29425-54-5)

Guidance literature:

With dicarbonylacetylacetonato rhodium (I); polyoxyethanyl α-tocopheryl sebacate; hydrogen; (2-oxo-1,2-dihydro-6-pyridyl)diphenylphosphine; In water; at 20 ℃; for 24h; under 760.051 Torr; regioselective reaction; Schlenk technique;

DOI:10.1002/adsc.201300258

upstream raw materials:

7-hydroxyheptanal

acetic anhydride

2-(6-acetoxyhexyl)-1,3-dioxolane

1-acetoxy-7-nitroheptane

Downstream raw materials:

Acetic acid (Z)-11-(diphenyl-phosphinoyl)-undec-7-enyl ester

(7Z,11Z)-7,11-hexadecadien-1-yl acetate

trans-7,cis-11-hexadecadienyl-1-ol acetate

1-acetoxyhexadeca-7Z,11E-diene

Refernces

• 1、 Ballini,Marcantoni,Petrini. "ω-Nitroalcohols as precursors of aldehydes ω-functionalized: A new synthesis of 7-acetoxyheptanal, 7-(2-tetrahydropyranyloxy)heptanal and 8-(2-tetrahydropyranyloxy)octanal". . p. 641 - 647. Retrieved 1992.
• 2、 Ballini,Marcantoni,Petrini. "An improved and simple synthesis of methyl or ethyl 7-oxoheptanoate and 7-acetoxyheptanal". . p. 1075 - 1081. Retrieved 1991.
• 3、 Hua, Kaimin,Liu, Xiaofang,Wei, Baiyin,Shao, Zilong,Deng, Yuchao,Zhong, Liangshu,Wang, Hui,Sun, Yuhan. "Chemo- And regioselective hydroformylation of alkenes with CO2/H2over a bifunctional catalyst". supporting information. p. 8040 - 8046. Retrieved 2021/11/01.
• 4、 Straub, Alexander T.,Otto, Marina,Usui, Ippei,Breit, Bernhard. "Room temperature ambient pressure (RTAP)-hydroformylation in water using a self-assembling ligand". supporting information. p. 2071 - 2075. Retrieved 2013/08/23.