2-Methylheptanal

Base Information

• Chemical Name: 2-Methylheptanal
• CAS No.: 16630-91-4
• Molecular Formula: C8H16 O
• Molecular Weight: 128.214
• Hs Code.: 2912190090
• European Community (EC) Number: 240-685-5
• DSSTox Substance ID: DTXSID60937186
• Nikkaji Number: J318.272J
• Mol file: 16630-91-4.mol

Synonyms:2-Methylheptanal;16630-91-4;Heptanal, 2-methyl-;2-Methylheptan-1-al;EINECS 240-685-5;methylheptanal;2-Methylheptanal #;starbld0008961;SCHEMBL277790;DTXSID60937186;AKOS006324772;FT-0696992

Chemical Property of 2-Methylheptanal

Chemical Property:

• Melting Point: 13.5°C (estimate)
• Refractive Index: 1.4163 (estimate)
• Boiling Point: 167.67°C (estimate)
• PSA: 17.07000
• Density: 0.8310 (estimate)
• LogP: 2.40170
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 128.120115130
• Heavy Atom Count: 9
• Complexity: 69

Purity/Quality:

99% ^*data from raw suppliers

2-Methylheptanal ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(C)C=O
• Uses: 2-Methylheptanal is a useful reagent in hydroxynitrile lyase-catalyzed enzymic nitroaldol (Henry) reactions.

Technology Process of 2-Methylheptanal

There total 45 articles about 2-Methylheptanal 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: 85.0%

(-)-(R)-1-methyl-1-pentyloxirane (53907-75-8) → 2-methylheptanal (16630-91-4)

Guidance literature:

With perchloric acid; In 1,4-dioxane; at 20 ℃; for 0.416667h;

DOI:10.1016/S0040-4020(97)10338-6

Reference yield: 51.0%

Trimethyl-(2-methyl-1-phenylsulfanyl-heptyl)-silane (75340-09-9) → 2-methylheptanal (16630-91-4)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at -15 ℃;

DOI:10.1016/S0040-4039(00)92774-6

Reference yield: 10.0%

1-Heptene (592-76-7) + carbon monoxide (201230-82-2) → caprinaldehyde (112-31-2) + Dodecanal (112-54-9) + 2-methylheptanal (16630-91-4) + Octanal (124-13-0) + myristylaldehyde (124-25-4,511542-15-7)

Guidance literature:

With polystyrene-PPh₂=CH₂; hydrogen; polystyrene-PPh₂RhHCO(PPh₃)n; In tetrahydrofuran; at 60 ℃; for 16h; Product distribution; Mechanism;

DOI:10.1039/c39870001428

upstream raw materials:

diazomethane

heptanal

diethyl ether

Ricinoleic acid

Downstream raw materials:

2-methyl-2-octanol

3-nonanol, 3-methyl-

4-Methyldecan-4-ol

octan-2-one semicarbazone

Refernces

• 1、 -. "Methyl-modified cage-type phosphorus ligand and preparation method thereof Preparation method and application thereof". Paragraph 0075-0084; 0087-0088. . Retrieved 2021/09/15.
• 2、 Zhang, Xiaoli,Wei, Juan,Zhang, Xiaoming. "Encapsulated liquid nano-droplets for efficient and selective biphasic hydroformylation of long-chain alkenes". supporting information. p. 14134 - 14138. Retrieved 2019/09/18.