Pentamethylbenzaldehyde

Base Information

• Chemical Name: Pentamethylbenzaldehyde
• CAS No.: 17432-38-1
• Molecular Formula: C12H16O
• Molecular Weight: 176.258
• Hs Code.: 2912299000
• European Community (EC) Number: 626-972-1
• NSC Number: 98375
• DSSTox Substance ID: DTXSID00294841
• Nikkaji Number: J1.413.845E
• Wikidata: Q82034402
• Mol file: 17432-38-1.mol

Synonyms:Pentamethylbenzaldehyde;17432-38-1;2,3,4,5,6-Pentamethylbenzaldehyde;NSC98375;Benzaldehyde, 2,3,4,5,6-pentamethyl-;SCHEMBL2925279;DTXSID00294841;Pentamethylbenzaldehyde, >=97.0%;GEO-02086;MFCD00015560;NSC-98375;AKOS004907390;3,4-Dibenzyloxyphenethylamine hydroxide;2,3,4,5,6-Pentamethylbenzaldehyde #;AS-62682;CS-0204380;FT-0609334;P1351;T71927;A881701;AG-803/43461208;J-640207;J-800209;W-200167

Chemical Property of Pentamethylbenzaldehyde

Chemical Property:

• Appearance/Colour: light yellow to beige crystalline powder, crystals
• Vapor Pressure: 0.00159mmHg at 25°C
• Melting Point: 145-152℃(lit.)
• Refractive Index: 1.5091 (estimate)
• Boiling Point: 144℃6mmHg(lit.)
• Flash Point: 135.9°C
• PSA: 17.07000
• Density: 0.965g/cm³
• LogP: 3.04110
• Solubility.: soluble in Toluene
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 176.120115130
• Heavy Atom Count: 13
• Complexity: 172

Purity/Quality:

98%,99%, ^*data from raw suppliers

Pentamethylbenzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C(=C(C(=C1C)C)C=O)C)C

Technology Process of Pentamethylbenzaldehyde

There total 15 articles about Pentamethylbenzaldehyde 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: 89.0%

2,3,4,5,6-pentamethylbenzyl alcohol (484-66-2) → pentamethylbenzaldehyde (17432-38-1)

Guidance literature:

With ammonium nitrate; hydrogenchloride; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; oxygen; In water; acetonitrile; at 60 ℃; for 7h; Green chemistry;

DOI:10.1002/ejoc.201301271

Reference yield: 80.0%

2,3,4,5,6,-pentamethylbenzyl bromide (53442-65-2) → pentamethylbenzaldehyde (17432-38-1)

Guidance literature:

With potassium hydrogencarbonate; dimethyl sulfoxide; for 0.0666667h; Microwave irradiation;

DOI:10.1080/00397910802222795

Reference yield: 77.0%

Dichloromethyl methyl ether (4885-02-3) + pentamethylbenzene, (700-12-9) → pentamethylbenzaldehyde (17432-38-1)

Guidance literature:

With silver trifluoromethanesulfonate; In dichloromethane; at -78 ℃; for 0.333333h; Inert atmosphere;

DOI:10.1021/jo400056k

upstream raw materials:

pentamethylbenzene,

Hexamethylbenzene

Methyl-[1-pentamethylphenyl-meth-(Z)-ylidene]-amine

tert-Butyl-[1-pentamethylphenyl-meth-(E)-ylidene]-amine

Downstream raw materials:

C₁₇H₂₇NO

(S)-(-)-N-(pentamethylbenzylidene)-1-phenylethylamine

methyl N-pentamethylbenzylidenephenylglycinate

3,4,5,6-tetramethyl-1,2-dinitrobenzene

Refernces

• 1、 Neu, Heather M.,Jung, Jieun,Baglia, Regina A.,Siegler, Maxime A.,Ohkubo, Kei,Fukuzumi, Shunichi,Goldberg, David P.. "Light-Driven, Proton-Controlled, Catalytic Aerobic C-H Oxidation Mediated by a Mn(III) Porphyrinoid Complex". . p. 4614 - 4617. Retrieved 2015.
• 2、 Ohsawa, Kosuke,Yoshida, Masahito,Doi, Takayuki. "A direct and mild formylation method for substituted benzenes utilizing dichloromethyl methyl ether-silver trifluoromethanesulfonate". . p. 3438 - 3444. Retrieved 2013/06/26.