3-Methylbenzaldehyde

Base Information

• Chemical Name: 3-Methylbenzaldehyde
• CAS No.: 620-23-5
• Molecular Formula: C8H8O
• Molecular Weight: 120.151
• Hs Code.: 29122900
• European Community (EC) Number: 210-632-0
• NSC Number: 89859,1244
• UNII: OWH6650C4Y
• DSSTox Substance ID: DTXSID6060717
• Nikkaji Number: J45.959C
• Wikidata: Q26828654
• Metabolomics Workbench ID: 43948
• ChEMBL ID: CHEMBL4475423
• Mol file: 620-23-5.mol

Synonyms:3-methylbenzaldehyde;m-tolualdehyde

Chemical Property of 3-Methylbenzaldehyde

Chemical Property:

• Appearance/Colour: clear yellow to brown liquid
• Melting Point: <25 °C
• Refractive Index: n20/D 1.541(lit.)
• Boiling Point: 199 °C at 760 mmHg
• Flash Point: 78.3 °C
• PSA: 17.07000
• Density: 1.023 g/cm³
• LogP: 1.80750
• Storage Temp.: Store below +30°C.
• Sensitive.: Air Sensitive
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly)
• Water Solubility.: slightly soluble
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 120.057514874
• Heavy Atom Count: 9
• Complexity: 98.7

Purity/Quality:

98% ^*data from raw suppliers

3-Methylbenzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/38
• Safety Statements: 23-24/25-37/39-26-22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)C=O
• Uses: m-Tolualdehyde is an aromatic aldehyde used as a fragrance agent in food and cosmetics. 3-Methylbenzaldehyde is also used as a reagent in the preparation of a wide range of pharmaceutical compou nds such as anti-inflammatory agents. m-Tolualdehyde is used as a fragrance agent in food and cosmetics. It is also used as a reagent in the preparation of a wide range of pharmaceutical compounds such as anti-inflammatory agents.

Technology Process of 3-Methylbenzaldehyde

There total 191 articles about 3-Methylbenzaldehyde 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%

3-methylstyrene (100-80-1) → m-tolyl aldehyde (620-23-5) + 3-Methylacetophenone (585-74-0)

Guidance literature:

With tert.-butylhydroperoxide; air; (Pd(IiPr)Cl₂)2; silver trifluoromethanesulfonate; In methanol; at 35 ℃; for 32h;

DOI:10.1021/ja043203m

Reference yield: 70.0%

N,N-Diethyl-3-methylbenzamide (134-62-3,94271-03-1) → 3-methylbenzyl alcohol (587-03-1) + m-tolyl aldehyde (620-23-5)

Guidance literature:

With titanium(IV) isopropylate; 1,1,3,3-Tetramethyldisiloxane; In methyl cyclohexane; at 20 ℃; for 15h; Inert atmosphere;

DOI:10.1016/j.tetlet.2010.02.008

Reference yield: 67.0%

carbon dioxide (124-38-9,18923-20-1) + 3-Iodotoluene (625-95-6) → 3,3'-dimethyl-biphenyl (612-75-9) + m-tolyl aldehyde (620-23-5)

Guidance literature:

With palladium on activated charcoal; 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetonitrile; at 80 ℃; for 20h; Autoclave;

DOI:10.1039/c3cc49365b

upstream raw materials:

formaldoxime

3-methylbenzene diazonium

1-chloromethyl-3-methyl-benzene

1-bromomethyl-3-methyl-benzene

Downstream raw materials:

α-(3-Methylphenyl)-4-morpholineacetonitrile

(E)-4-(3-methylstyryl)pyridine

3-methylstyrene

3-methylcinnamic acid

Refernces

• 1、 Engell, Karen M.,McClelland, Robert A.,Sorensen, Poul E.. "The decomposition of methyl hemiacetals of benzaldehyde in aqueous solution: A study of the effect of aromatic substitution". . p. 978 - 989. Retrieved 1999.
• 2、 Stephens. "-". . p. 2529. Retrieved 1928.
• 3、 Kim, Hun Young,Oh, Kyungsoo,Si, Tengda. "One-Pot Direct Oxidation of Primary Amines to Carboxylic Acids through Tandem ortho-Naphthoquinone-Catalyzed and TBHP-Promoted Oxidation Sequence". supporting information. p. 18150 - 18155. Retrieved 2021/12/09.
• 4、 Bu, Hongzhong,Gu, Jiefan,Li, Yufeng,Ma, Hongfei,Wan, Yuting,Wu, Zheng-Guang,Zhang, Weijian,Zhou, Ying'ao,Zhu, Hongjun. "Ferric ion concentration-controlled aerobic photo-oxidation of benzylic C–H bond with high selectivity and conversion". . . Retrieved 2021/07/16.