(1Z)-heptanal oxime

Base Information

• Chemical Name: (1Z)-heptanal oxime
• CAS No.: 629-31-2
• Molecular Formula: C7H15 N O
• Molecular Weight: 129.202
• European Community (EC) Number: 211-086-6
• NSC Number: 2191
• Nikkaji Number: J95.486A
• Wikidata: Q76304731
• Mol file: 629-31-2.mol

Synonyms:Heptanal oxime;Heptanal, oxime;629-31-2;(1Z)-heptanal oxime;z-heptanal-doxime;SCHEMBL15257172;NSC2191;NSC-2191;AKOS040734621;A834097

Chemical Property of (1Z)-heptanal oxime

Chemical Property:

• Vapor Pressure: 0.186mmHg at 25°C
• Melting Point: 57.5℃
• Refractive Index: 1.58269 (23.2℃)
• Boiling Point: 195℃
• Flash Point: 99.7±6.3℃
• PSA: 32.59000
• Density: 0.88±0.1 g/cm3 (20 ºC 760 Torr)
• LogP: 2.41680
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 129.115364102
• Heavy Atom Count: 9
• Complexity: 71.3

Purity/Quality:

99%, ^*data from raw suppliers

n-Heptanaloxime ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC=NO
• Isomeric SMILES: CCCCCC/C=N\O

Technology Process of (1Z)-heptanal oxime

There total 6 articles about (1Z)-heptanal oxime 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: 100.0%

heptanal (111-71-7) → 1-heptanal oxime (629-31-2)

Guidance literature:

With acetic acid; acetone oxime; at 110 ℃; for 1.5h;

Reference yield: 94.0%

1-nitro-1-heptene (150367-10-5,78346-64-2) → 1-heptanal oxime (629-31-2)

Guidance literature:

With tetrabutylammonium tetrafluoroborate; In acetic acid; acetonitrile; Electrolysis;

DOI:10.3891/acta.chem.scand.53-0792

Reference yield:

1-nitroheptan-2-ol (6302-74-5) → 1-heptanal oxime (629-31-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 75 percent / trifluoroacetic acid anhydride; Et₃N / CH₂Cl₂ / 0.83 h

2: 94 percent / n-Bu₄NBF₄ / acetonitrile; acetic acid / Electrolysis

With tetrabutylammonium tetrafluoroborate; triethylamine; trifluoroacetic anhydride; In dichloromethane; acetic acid; acetonitrile; 1: Elimination / 2: Reduction;

DOI:10.3891/acta.chem.scand.53-0792

upstream raw materials:

heptanal

1-nitroheptane

(E)-1-nitro-1-heptene

1-nitro-1-heptene

Downstream raw materials:

diheptylamine

1-Heptylamine

1-nitroheptane

heptanenitrile

Refernces

• 1、 Bhutia, Zigmee T.,Das, Avijit,Biswas, Malabika,Chatterjee, Amrita,Banerjee, Mainak. "7-Oxa-4-thia-1-aza-bicyclo[3.2.1]octane 4,4-Dioxides: Mechanochemical Synthesis by Tandem Michael Addition–1,3-Dipolar Cycloaddition of Aldoximes and Evaluation of Antibacterial Activities". . p. 506 - 514. Retrieved 2018/02/09.
• 2、 Kim, Mingi,Hwang, Yoon Soo,Cho, Wansang,Park, Seung Bum. "Synthesis of 3,5-Disubstituted isoxazoles containing privileged substructures with a diverse display of polar surface area". supporting information. p. 407 - 413. Retrieved 2017/06/19.