4-Octylbenzaldehyde

Base Information

• Chemical Name: 4-Octylbenzaldehyde
• CAS No.: 49763-66-8
• Molecular Formula: C15H22 O
• Molecular Weight: 218.339
• Hs Code.: 2912299000
• European Community (EC) Number: 803-911-9
• DSSTox Substance ID: DTXSID0068521
• Nikkaji Number: J30.750E
• Wikidata: Q72497490
• Mol file: 49763-66-8.mol

Synonyms:4-octylbenzaldehyde;49763-66-8;Benzaldehyde, 4-octyl-;4-N-OCTYLBENZALDEHYDE;p-octylbenzaldehyde;paraoctylbenzaldehyde;p-n-octylbenzaldehyde;para-octylbenzaldehyde;p-Octylbenzaldehyde, l;SCHEMBL177373;4-Octylbenzaldehyde, AldrichCPR;DTXSID0068521;BDBM85657;IHKVZPVHTKOSLW-UHFFFAOYSA-N;MFCD00041872;AKOS015960335;AC-10355;FT-0619311;FT-0639878;A871725

Chemical Property of 4-Octylbenzaldehyde

Chemical Property:

• Vapor Pressure: 0.000234mmHg at 25°C
• Melting Point: -6℃
• Refractive Index: 1.51-1.513
• Boiling Point: 325.2°Cat760mmHg
• Flash Point: 128°C
• PSA: 17.07000
• Density: 0.937g/cm³
• LogP: 4.40210
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 8
• Exact Mass: 218.167065321
• Heavy Atom Count: 16
• Complexity: 168

Purity/Quality:

99% ^*data from raw suppliers

4-Octylbenzaldehyde ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 24/25-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCC1=CC=C(C=C1)C=O

Technology Process of 4-Octylbenzaldehyde

There total 24 articles about 4-Octylbenzaldehyde 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: 91.0%

ethylene glycol acetal of 4-chlorobenzaldehyde + 1-bromo-octane (111-83-1) → 4-octylbenzaldehyde (49763-66-8)

Guidance literature:

With hydrogenchloride; lithium; In tetrahydrofuran; water; Petroleum ether;

Reference yield: 85.0%

1-Iodooctane (629-27-6) + 4-bromo-benzaldehyde (1122-91-4) → 4-octylbenzaldehyde (49763-66-8)

Guidance literature:

With 1,10-Phenanthroline; nickel(II) chloride hexahydrate; N,N-dimethyl acetamide; zinc; for 2h; Milling; Sealed tube;

DOI:10.1021/acs.orglett.1c02096

Reference yield: 83.0%

4-(oct-1-yn-1-yl)benzaldehyde (99209-26-4) → 4-octylbenzaldehyde (49763-66-8)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethyl acetate; for 6h;

DOI:10.1016/j.tet.2005.12.046

upstream raw materials:

bis(2-chloromethyl)ether

Octylbenzene

oxalyl dichloride

p-n-octylbenzoyl chloride

Downstream raw materials:

p-Octylzimtsaeure

(R)-4-[(E)-2-(4-Octyl-phenyl)-vinyl]-oxazolidin-2-one

3-nitro-4-octylbenzaldehyde

Ethyl (4-octylphenyl)-prop-alpha-enoate

Refernces

• 1、 Jones, Andrew C.,Nicholson, William I.,Leitch, Jamie A.,Browne, Duncan L.. "A Ball-Milling-Enabled Cross-Electrophile Coupling". supporting information. p. 6337 - 6341. Retrieved 2021/08/23.
• 2、 Kumar, Deepak,Raj, K. Kranthi,Bailey, Maiann,Alling, Torey,Parish, Tanya,Rawat, Diwan S.. "Antimycobacterial activity evaluation, time-kill kinetic and 3D-QSAR study of C-(3-aminomethyl-cyclohexyl)-methylamine derivatives". supporting information. p. 1365 - 1369. Retrieved 2013/03/14.