2-Methylhexanal

Base Information

• Chemical Name: 2-Methylhexanal
• CAS No.: 925-54-2
• Molecular Formula: C7H14O
• Molecular Weight: 114.188
• Hs Code.: 3507909000
• European Community (EC) Number: 213-118-4
• UNII: 4OR6YH4F1O
• DSSTox Substance ID: DTXSID50862473
• Nikkaji Number: J99.905I
• Wikidata: Q27260301
• Metabolomics Workbench ID: 48891
• Mol file: 925-54-2.mol

Synonyms:2-Methylhexanal;925-54-2;Hexanal, 2-methyl-;2-methyl-hexanal;2-Methylhexanaldehyde;EINECS 213-118-4;(+/-)-2-Methylhexanal;UNII-4OR6YH4F1O;4OR6YH4F1O;2-methyl hexanal;Hexanal,2-methyl-;2-methyl-1-hexanal;2,5-dimethylpentanal;2-FORMYLHEXANE;2-METHYLHEXALDEHYDE;.ALPHA.-METHYLHEXANAL;SCHEMBL270382;DTXSID50862473;.ALPHA.-METHYLCAPRONALDEHYDE;2-METHYLHEXANAL, (+/-)-;AKOS006278791;EN300-96554;Q27260301

Chemical Property of 2-Methylhexanal

Chemical Property:

• Vapor Pressure: 5.92mmHg at 25°C
• Refractive Index: 1.403
• Boiling Point: 141.2 °C at 760 mmHg
• Flash Point: 32.6 °C
• PSA: 17.07000
• Density: 0.805 g/cm³
• LogP: 2.01160
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 114.104465066
• Heavy Atom Count: 8
• Complexity: 59.4

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Aldehydes
• Canonical SMILES: CCCCC(C)C=O

Technology Process of 2-Methylhexanal

There total 101 articles about 2-Methylhexanal 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: 84.1%

1-hexene (592-41-6,25067-06-5) + carbon monoxide (201230-82-2) → heptanal (111-71-7) + 2-methylhexanal (925-54-2) + 2-hexene (592-43-8)

Guidance literature:

With dicarbonylacetylacetonato rhodium (I); C₄₁H₃₀O₈P₂; hydrogen; In toluene; at 90 ℃; for 3h; under 3750.38 - 7500.75 Torr; regioselective reaction;

DOI:10.1039/c3cy00187c

Reference yield:

1-hexene (592-41-6,25067-06-5) + carbon monoxide (201230-82-2) → heptanal (111-71-7) + 1,1-dimethoxyheptane (10032-05-0) + 2-methylhexanal (925-54-2) + 2-ethylpentanal (22092-54-2) + 2-methylhexan-1-ol (624-22-6) + n-heptan1ol (111-70-6)

Guidance literature:

With tributylphosphine; hydrogen; cobalt(II) acetate; In methanol; at 80 ℃; for 18h; under 60800 Torr; Product distribution; Irradiation; other hexene isomers, influence of phosphine concentration, temperature, reaction time, CO partial pressure, other catalyst: HCo(CO)2(PBu₃)2; thermal reaction with catalyst HCo(CO)3PBu₃;

DOI:10.1246/bcsj.64.3017

Reference yield:

1-hexene (592-41-6,25067-06-5) + ethanol (64-17-5) + carbon monoxide (201230-82-2) → heptanal (111-71-7) + 2-methylhexanal (925-54-2) + 1,1-diethoxyheptane (688-82-4) + 2-Heptanol (52390-72-4,543-49-7) + n-heptan1ol (111-70-6) + 1,1-diethoxy-2-methylhexane

Guidance literature:

With hydrogen; ; zeolite X; In toluene; at 120 ℃; for 17h; under 38000 Torr; Product distribution; other zeolite, phosphanes, pressures;

DOI:10.1039/cc9960001543

upstream raw materials:

2-methylenehexan-1-ol

ethanol

3-butyl-5,5-dimethyl-hexane-2,4-dione

(-)S-2-methyl-hexane-1,2-diol

Downstream raw materials:

3-methyl-oct-2-enoic acid

6,9-dimethyl-tetradec-7-yne-6,9-diol

2-Butyl-2-methyl-propan-1,3-diol

(+/-)-2-Methyl-2-pentyl-oxazolidin

Refernces

• 1、 -. "Catalyst composition containing bidentate phosphine ligand and application thereof". Paragraph 0068; 0069-0072; 0093-0094. . Retrieved 2021/11/03.
• 2、 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.