2-Ethylhexanal

Base Information

• Chemical Name: 2-Ethylhexanal
• CAS No.: 123-05-7
• Deprecated CAS: 58712-00-8
• Molecular Formula: C8H16 O
• Molecular Weight: 128.214
• Hs Code.: 29121990
• European Community (EC) Number: 204-596-5
• ICSC Number: 0621
• NSC Number: 42871
• UN Number: 1191
• UNII: SEN8S34O6U
• DSSTox Substance ID: DTXSID9025291
• Nikkaji Number: J24.149K
• Wikidata: Q209379
• Metabolomics Workbench ID: 123631
• ChEMBL ID: CHEMBL1558074
• Mol file: 123-05-7.mol

Synonyms:2-ethylhexanal;EHALD

Chemical Property of 2-Ethylhexanal

Chemical Property:

• Appearance/Colour: clear liquid
• Vapor Pressure: 2.11mmHg at 25°C
• Melting Point: -60 C
• Refractive Index: 1.4145 - 1.4175
• Boiling Point: 163 °C at 760 mmHg
• Flash Point: 50 C
• PSA: 17.07000
• Density: 0.809 g/cm3
• LogP: 2.40170
• Storage Temp.: Flammables area
• Sensitive.: Air Sensitive
• Solubility.: 0.01g/l
• Water Solubility.: Slightly soluble in water.
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 128.120115130
• Heavy Atom Count: 9
• Complexity: 69
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99.9% ^*data from raw suppliers

2-Ethylhexanal ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 3 (Packing group:III)
• Hazard Codes: Xi,Xn
• Statements: 10-36/37/38-43-38-63
• Safety Statements: 26-36-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Aldehydes
• Canonical SMILES: CCCCC(CC)C=O
• Inhalation Risk: No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes and skin. The vapour is irritating to the respiratory tract.
• Effects of Long Term Exposure: Repeated or prolonged contact with skin may cause dermatitis.
• Uses: 2-Ethylhexanal is used as an intermediate for chemical synthesis?and in the production of pharmaceuticals and odorous substances. 2-Ethylhexanal may be used as an analytical standard for the determination of the analyte in the atmosphere of charcoal plants by high-performance liquid chromatography and UV detection. It may also be used as an internal standard for the determination of the analyte from wood pellets(6) by chromatography-based techniques. Organic synthesis, perfumes.

Technology Process of 2-Ethylhexanal

There total 99 articles about 2-Ethylhexanal 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: 1.6%

butyraldehyde (123-72-8) → d,l-2-ethylhexanal (123-05-7) + 2-Ethylhexyl alcohol (104-76-7) + 2-ethylhexenal (645-62-5) + butan-1-ol (71-36-3)

Guidance literature:

With hydrogen; at 180 ℃; for 10h; under 30003 Torr; Overall yield = 97.7 %; Catalytic behavior; Autoclave; Inert atmosphere; Green chemistry;

DOI:10.1039/c5gc00223k

Reference yield:

crotonaldehyde (123-73-9,4170-30-3) → d,l-2-ethylhexanal (123-05-7) + (E/Z)-2-buten-1-ol (6117-91-5,542-72-3) + butyraldehyde (123-72-8) + butan-1-ol (71-36-3)

Guidance literature:

With hydrogen; gold; zinc; at 250 ℃; for 10h; Further Variations:; Catalysts; time; Product distribution;

DOI:10.1039/a906538e

Reference yield:

2-ethylhexenal (645-62-5) → d,l-2-ethylhexanal (123-05-7) + 2‐ethylhex‐2‐en‐1‐ol (50639-00-4)

Guidance literature:

With butan-1-ol; at 150 ℃; for 4h; under 11103.3 Torr; Reagent/catalyst; Temperature; Autoclave; Inert atmosphere;

upstream raw materials:

2-Ethylhexyl alcohol

2-ethylhexenal

butyraldehyde

1-iodo-butane

Downstream raw materials:

1-Piperidino-2-aethyl-hexen-(1)

4-ethyl-4-butyl-6-methyl-cyclohex-2-enone

2-ethylhexanal dimethyl acetal

2-Ethylhexanoic acid

Refernces

• 1、 Zhang, Hua,Fu, Luoling,Zhong, Hongmin. "Silica gel-supported TEMPO with adsorbed NOx for selective oxidation of alcohols under mild conditions". . p. 1848 - 1854. Retrieved 2013.
• 2、 Brown,Tsukamoto. "-". . p. 2016. Retrieved 1961.
• 3、 Sharma, Sumeet K.,Srivastava, Vivek K.,Shukla, Ram S.,Parikh, Parimal A.,Jasra, Raksh V.. "One-pot synthesis of C8 aldehydes/alcohols from propylene using eco-friendly hydrotalcite supported HRhCO(PPh3)3 catalyst". . p. 277 - 286. Retrieved 2007.
• 4、 Hida, Takemasa,Nogusa, Hideo. "Practical and versatile oxidation of alcohol using novel Na2WO4-H2O2 system under neutral conditions". . p. 270 - 274. Retrieved 2009.
• 5、 Seki, Tsunetake,Grunwaldt, Jan-Dierk,Baiker, Alfons. "Continuous catalytic "one-pot" multi-step synthesis of 2-ethylhexanal from crotonaldehyde". . p. 3562 - 3564. Retrieved 2007.
• 6、 Dong, Yanli,Zhao, Xiaomei,Liu, Renhua. "4-OH-TEMPO/TCQ/TBN/HCl: A Metal-Free Catalytic System for Aerobic Oxidation of Alcohols under Mild Conditions". . p. 1019 - 1023. Retrieved 2015.
• 7、 Mahdavi, Vahid,Soleimani, Shima. "Novel synthesis of manganese and vanadium mixed oxide (V2O 5/OMS-2) as an efficient and selective catalyst for the oxidation of alcohols in liquid phase". . p. 153 - 160. Retrieved 2014.
• 8、 Bailie,Abdullah,Anderson,Rochester,Richardson,Hodge,Zhang,Burrows,Kiely,Hutchings. "Hydrogenation of but-2-enal over supported Au/ZnO catalysts". . p. 4113 - 4121. Retrieved 2001.
• 9、 Hasannia, Saeed,Yadollahi, Bahram. "Zn-Al LDH nanostructures pillared by Fe substituted Keggin type polyoxometalate: Synthesis, characterization and catalytic effect in green oxidation of alcohols". . p. 260 - 265. Retrieved 2015.
• 10、 Lu, Tianliang,Du, Zhongtian,Liu, Junxia,Chen, Chen,Xu, Jie. "Dehydrogenation of primary aliphatic alcohols to aldehydes over Cu-Ni bimetallic catalysts". . p. 1911 - 1916. Retrieved 2014.