Octanal

Base Information

• Chemical Name: Octanal
• CAS No.: 124-13-0
• Molecular Formula: C8H16O
• Molecular Weight: 128.214
• Hs Code.: 29121990
• European Community (EC) Number: 204-683-8
• NSC Number: 8969,1508
• UN Number: 1191
• UNII: XGE9999H19
• DSSTox Substance ID: DTXSID3021643
• Nikkaji Number: J2.504F
• Wikipedia: Octanal
• Wikidata: Q416673
• Metabolomics Workbench ID: 3426
• ChEMBL ID: CHEMBL18407
• Mol file: 124-13-0.mol

Synonyms:caprylic aldehyde;octanal

Chemical Property of Octanal

Chemical Property:

• Appearance/Colour: liquid
• Vapor Pressure: 2 mm Hg ( 20 °C)
• Melting Point: 12-15 °C(lit.)
• Refractive Index: n20/D 1.421(lit.)
• Boiling Point: 194.665 °C at 760 mmHg
• Flash Point: 81.111 °C
• PSA: 17.07000
• Density: 0.821 g/cm³
• LogP: 2.54580
• Storage Temp.: 0-6°C
• Sensitive.: Air Sensitive
• Solubility.: 0.21g/l
• Water Solubility.: slightly soluble
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 128.120115130
• Heavy Atom Count: 9
• Complexity: 59.6
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Octanal ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R10:
• Hazard Codes: R10:
• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Aldehydes
• Canonical SMILES: CCCCCCCC=O
• Description: May be prepared by oxidation of the corresponding alcohol or reduction of the corresponding acid; also from coconut fatty acids via methyl-n-octanoate.
• Uses: Octanal is an aromatic aldehyde often found in citrus oils. It is used commercially as a component in perfumes and in flavor production for the food industry.

Technology Process of Octanal

There total 324 articles about Octanal 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: 99.0%

octanol (111-87-5) + 2,5-dimethoxybenzyl alcohol (33524-31-1) → Octanal (124-13-0) + 2,5-dimethoxybenzaldehyde (93-02-7)

Guidance literature:

With air; potassium carbonate; at 20 ℃; for 16h;

DOI:10.1002/adsc.200900405

Reference yield: 80.0%

octanol (111-87-5) + benzyl alcohol (100-51-6,185532-71-2) → Octanal (124-13-0) + benzaldehyde (100-52-7)

Guidance literature:

With 3-(3-(1,2-dicarboxyethylamino)-3-oxopropyl)-1-methyl-1H-imidazol-3-ium bromide; dihydrogen peroxide; at 25 ℃; for 0.25h; chemoselective reaction; Neat (no solvent);

DOI:10.1016/j.molliq.2012.06.018

Reference yield: 78.0%

trans-Dihydro-3-phenyl-5-(phenylmethyl)-6-heptyl-1,2,4,5-trioxazine (122744-71-2) → Octanal (124-13-0) + benzaldehyde (100-52-7) + Benzaldoxime (932-90-1)

Guidance literature:

In benzene; for 8h; Heating;

DOI:10.1021/jo00034a018

upstream raw materials:

octanol

n-chlorooctane

oleic acid ethyl ester

1-bromo-octane

Downstream raw materials:

3ξ-[2]furyl-2-hexyl-acrylaldehyde

nonan-2-ol

trans-2-decenoic acid

2-heptyl-1,5-dimethyl-4-phenyl-2,5-dihydro-1H-imidazole

Refernces

• 1、 Brown et al.. "". . p. 2809. Retrieved 1979.
• 2、 Garcia, Marco A. S.,Oliveira, Kelley C. B.,Costa, Jean C. S.,Corio, Paola,Gusevskaya, Elena V.,Dos Santos, Eduardo N.,Rossi, Liane M.. "Rhodium nanoparticles as precursors for the preparation of an efficient and recyclable hydroformylation catalyst". . p. 1566 - 1572. Retrieved 2015.
• 3、 Whiteker, Gregory T.,Li, Fangzheng,Froese, Robert D. J.,Tulchinsky, Michael L.,Hazari, Amaruka,Klosin, Jerzy. "XL-Xantphos: Design and Synthesis of a Mechanistic Probe of Xantphos O-Coordination in Catalytic Reactions". . p. 2233 - 2238. Retrieved 2019.
• 4、 Zhao, Jiwei,Leng, Yan,Jiang, Pingping,Wang, Jun,Zhang, Chenjun. "POSS-derived mesoporous ionic copolymer-polyoxometalate catalysts with a surfactant function for epoxidation reactions". . p. 1022 - 1028. Retrieved 2016.
• 5、 D'Amore, Michael B.,Schwarz, Stephan. "Trimethylsilylation of ordered and disordered titanosilicates: Improvements in epoxidation with aqueous H2O2 from micro- to meso-pores and beyond". . p. 121 - 122. Retrieved 1999.
• 6、 Dehghan, Mahsa,Motaharinejad, Atieh,Saadat, Mostafa,Ahdenov, Reza,Babazadeh, Mirzaagha,Hosseinzadeh-Khanmiri, Rahim. "Novel approach to synthesizing polymer-functionalized Fe3O4/SiO2-NH2via an ultrasound-assisted method for catalytic selective oxidation of alcohols to aldehydes and ketones in a DMSO/water mixture". . p. 92335 - 92343. Retrieved 2015.
• 7、 Siu,Yekta,Yudin. "New approach to rapid generation and screening of diverse catalytic materials on electrode surfaces". . p. 11787 - 11790. Retrieved 2000.
• 8、 Volkmann, Robert A.,Davis, Jeffery T.,Meltz, Clifford N.. "Synthesis of Functionalized Aliphatic Aldehydes via a Copper-Catalyzed Grignard Coupling Reaction". . p. 1767 - 1769. Retrieved 1983.
• 9、 Sarma, Kuladip,Devi, Namita,Kalita, Mukul,Sarma, Bipul,Barman, Pranjit. "Nickel(II), copper(II), cobalt(II), and palladium(II) complexes with a Schiff base: Crystal structure, DFT study and copper complex catalyzed aerobic oxidation of alcohol to aldehyde". . p. 3685 - 3700. Retrieved 2015.
• 10、 Dessoudeix,Jauregui-Haza,Heughebaert,Wilhelm,Delmas,Lebugle,Kalck. "Apatitic Tricalcium Phosphate as Novel Smart Solids for Supported Aqueous Phase Catalysis (SAPC)". . p. 406 - 412. Retrieved 2002.