1-Methylcyclohexanecarbaldehyde

Base Information

• Chemical Name: 1-Methylcyclohexanecarbaldehyde
• CAS No.: 6140-64-3
• Molecular Formula: C8H14O
• Molecular Weight: 126.199
• Hs Code.: 2912299000
• European Community (EC) Number: 801-548-0
• DSSTox Substance ID: DTXSID50456452
• Nikkaji Number: J2.394.688B
• Wikidata: Q82278943
• Mol file: 6140-64-3.mol

Synonyms:6140-64-3;1-methylcyclohexanecarbaldehyde;1-methylcyclohexanecarboxaldehyde;1-Methylcyclohexane-1-carboxaldehyde;1-methylcyclohexane-1-carbaldehyde;Cyclohexanecarboxaldehyde, methyl-;1-Formyl-1-methylcyclohexane;SCHEMBL349627;1-methyl-cyclohexanecarbaldehyde;DTXSID50456452;FXZFFVCJWZTTMX-UHFFFAOYSA-N;(1-methyl)cyclohexanecarboxaldehyde;1-methyl-cyclohexane-1-carbaldehyde;CS-B1796;MFCD12028616;AKOS006282564;PS-4783;SB74546;BL001447;AM20070501;EN300-130741;1-Methylcyclohexane-1-carboxaldehyde, AldrichCPR;A923984;J-504992;Z1198343650

Chemical Property of 1-Methylcyclohexanecarbaldehyde

Chemical Property:

• Boiling Point: 85 °C(Press: 20 Torr)
• Flash Point: 51 °C
• PSA: 17.07000
• Density: 0.9407 g/cm3
• LogP: 2.15570
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 126.104465066
• Heavy Atom Count: 9
• Complexity: 101

Purity/Quality:

98%Min ^*data from raw suppliers

1-Methylcyclohexane-1-carboxaldehyde ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CCCCC1)C=O
• Uses: 1-Methylcyclohexanecarboxaldehyde is used in preparation of Indazole derivatives as IDO and TDO modulators.

Technology Process of 1-Methylcyclohexanecarbaldehyde

There total 24 articles about 1-Methylcyclohexanecarbaldehyde 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: 83.0%

cyclohexanecarbaldehyde (2043-61-0) + methyl iodide (74-88-4) → 1-methylcyclohexanecarbaldehyde (6140-64-3)

Guidance literature:

With potassium tert-butylate; In dichloromethane; at 0 - 20 ℃; for 5.5h;

Reference yield: 55.0%

(trimethylsiloxymethylidene)cyclohexane (53282-55-6) + methyl trifluoromethanesulfonate (333-27-7) → 1-methylcyclohexanecarbaldehyde (6140-64-3)

Guidance literature:

With methylaluminium bis(4-bromo-2,6-di-tert.-butylphenoxide); In dichloromethane; at -40 ℃;

DOI:10.1021/ja00037a070

Reference yield:

1,1-bis(hydroxymethyl)cyclohexane (2658-60-8) → cycloactanone (502-49-8) + 2-methyl-cycloheptanone (932-56-9) + cycloheptanecarboxaldehyde (4277-29-6) + 1-methylcyclohexanecarbaldehyde (6140-64-3)

Guidance literature:

With sulfuric acid; at 150 - 155 ℃; for 48h; Further byproducts given;

DOI:10.1016/S0040-4020(01)81585-4

upstream raw materials:

1-methylcycloheptene

2-(1-methyl-cyclohexyl)-4,5-dihydro-thiazole

formic acid

cycloheptanol

Downstream raw materials:

1-methyl-1-cyclohexanecarboxylic acid

N-(1-Methyl-cyclohexylmethylen)-(1-methyl-cyclohexylmethyl)-amin

1-ethynyl-1-methylcyclohexane

(E)-3-(1-methylcyclohexyl)acrylic acid

Refernces

• 1、 Wu, Hao,Liu, Yu,He, Ming-Xing,Wen, Hao,Cao, Wei,Chen, Ping,Tang, Yu. "Preparation of isoquinazolines: Via metal-free [4 + 2] cycloaddition of ynamides with nitriles". . p. 8408 - 8416. Retrieved 2019/09/30.
• 2、 -. "COMPOUNDS AND RELATED METHODS OF USE". Paragraph 0325; 0326. . Retrieved 2013/03/28.