3-Methylhexanal

Base Information

• Chemical Name: 3-Methylhexanal
• CAS No.: 19269-28-4
• Molecular Formula: C7H14O
• Molecular Weight: 114.188
• Hs Code.: 2912190090
• European Community (EC) Number: 606-279-0
• UNII: XUF7U8UTGI
• DSSTox Substance ID: DTXSID30864879
• Nikkaji Number: J121.732A
• Wikidata: Q27160799
• Metabolomics Workbench ID: 45495
• Mol file: 19269-28-4.mol

Synonyms:3-Methylhexanal;19269-28-4;Hexanal, 3-methyl-;UNII-XUF7U8UTGI;XUF7U8UTGI;3-methyl-hexanal;3-methyl hexanal;SCHEMBL231950;3-METHYLHEXANAL [FHFI];FEMA NO. 4261;CHEBI:88822;GTPL12471;DTXSID30864879;(+/-)-3-METHYLHEXANAL;3-Methylhexanal, analytical standard;AKOS013286411;EN300-179331;Q27160799

Chemical Property of 3-Methylhexanal

Chemical Property:

• Vapor Pressure: 5.92mmHg at 25°C
• Melting Point: -43.35°C (estimate)
• 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: 2.1
• 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

3-METHYLHEXANAL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 3-Methylhexanal

There total 13 articles about 3-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: 92.0%

methyl-3 trimethylsilyloxy-1 hexene-1 (76966-24-0,76966-39-7) → 3-methyl-hexanal (19269-28-4)

Guidance literature:

With oxalic acid; In tetrahydrofuran; for 1h; Ambient temperature;

DOI:10.1016/0040-4020(80)80126-8

Reference yield: 64.0%

(E)-2-Hexenal (6728-26-3) → 3-methyl-hexanal (19269-28-4)

Guidance literature:

With oxalic acid; In methanol; at -70 ℃;

DOI:10.1016/0040-4020(80)80126-8

Reference yield: 57.0%

Formic acid (E)-3-methyl-hex-1-enyl ester (113388-57-1) → 3-methyl-hexanal (19269-28-4)

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; water; for 26h; Ambient temperature;

DOI:10.1016/S0040-4020(01)86890-3

upstream raw materials:

3-methyl-1-hexanol

3-methyl-4-hexenal

3-methyl-hex-5-enal

Formic acid (E)-3-methyl-hex-1-enyl ester

Downstream raw materials:

(4S,5S)-1,3-Dimethyl-2-(2-methyl-pentyl)-4,5-diphenyl-imidazolidine

Refernces

• 1、 Horiuchi, Takao,Takeda, Yasuyuki,Haginoya, Noriyasu,Miyazaki, Masaki,Nagata, Motoko,Kitagawa, Mayumi,Akahane, Kouichi,Uoto, Kouichi. "Discovery of novel thieno[2,3-d]pyrimidin-4-yl hydrazone-based cyclin-dependent kinase 4 inhibitors: synthesis, biological evaluation and structure-activity relationships". experimental part. p. 991 - 1002. Retrieved 2011/10/02.
• 2、 Mills, Patrick L.,Fenton, Ricky L.. "Vapor Pressures, Liquid Densities, Liquid Heat Capacities, and Ideal Gas Thermodynamic Properties for 3-Methylhexanal and 3,4-Dimethylpentanal". . p. 266 - 273. Retrieved 2007/10/02.