3,4-Dimethylbenzaldehyde

Base Information

• Chemical Name: 3,4-Dimethylbenzaldehyde
• CAS No.: 5973-71-7
• Molecular Formula: C9H10O
• Molecular Weight: 134.178
• Hs Code.: 29122990
• European Community (EC) Number: 227-770-2
• UNII: 16G1J12ARB
• DSSTox Substance ID: DTXSID2041626
• Nikkaji Number: J42.310F
• Wikidata: Q27251808
• Metabolomics Workbench ID: 130681
• ChEMBL ID: CHEMBL3187739
• Mol file: 5973-71-7.mol

Synonyms:2,5-dimethylbenzaldehyde;3,4-dimethylbenzaldehyde;DMB-aldehyde

Chemical Property of 3,4-Dimethylbenzaldehyde

Chemical Property:

• Appearance/Colour: clear colorless to yellowish liquid
• Vapor Pressure: 0.0871mmHg at 25°C
• Melting Point: 225-226 °C
• Refractive Index: n20/D 1.551(lit.)
• Boiling Point: 225.3 °C at 760 mmHg
• Flash Point: 97.7 °C
• PSA: 17.07000
• Density: 1.003 g/cm³
• LogP: 2.11590
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Sensitive.: Air Sensitive
• Solubility.: Chloroform, Methanol (Slightly)
• Water Solubility.: Soluble in ethanol, ether, toluene. Insoluble in water.
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 134.073164938
• Heavy Atom Count: 10
• Complexity: 120

Purity/Quality:

99% ^*data from raw suppliers

3,4-Dimethylbenzaldehyde ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C=O)C
• Uses: 3,4-Dimethylbenzaldehyde is used as an additive for resins, agricultural intermediate and for flavor and fragrance, nucleation transparent agent.

Technology Process of 3,4-Dimethylbenzaldehyde

There total 51 articles about 3,4-Dimethylbenzaldehyde 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: 97.0%

3,4‐dimethylbenzaldoxime (175277-35-7) → 3,4-dimethylbenzaldehyde (5973-71-7)

Guidance literature:

With Iron(III) nitrate nonahydrate; oxygen; In toluene; at 60 ℃; for 1.5h; under 760.051 Torr; Schlenk technique; Green chemistry;

DOI:10.1139/cjc-2017-0567

Reference yield: 96.0%

3,4-dimethylbenzyl alcohol (6966-10-5) → 3,4-dimethylbenzaldehyde (5973-71-7)

Guidance literature:

With ammonium hydroxide; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; oxygen; In ethanol; at 50 ℃; for 18h;

DOI:10.1016/j.tet.2015.09.054

Reference yield: 92.0%

4-(chloromethyl)-1,2-dimethylbenzene (102-46-5) → 3,4-dimethylbenzaldehyde (5973-71-7)

Guidance literature:

With sodium nitrate; acetic acid; In water; for 3h; Reflux;

DOI:10.1007/BF03246036

upstream raw materials:

hydrogen cyanide

o-xylene

1,2,4-Trimethylbenzene

3,4-dimethyl-mandelic acid

Downstream raw materials:

(E)-4-(3,4-dimethylphenyl)but-3-en-2-one

(5Z,10Z,14Z,19Z)-5,10,15,20-Tetrakis-(3,4-dimethyl-phenyl)-porphyrin

2-Phenyl-1-(3,4-xylyl)-ethanol

(Z)-4-(3,4-dimethoxybenzylidene)-2-methyloxazol-5 (4H)-one

Refernces

• 1、 Despres et al.. "". . p. 229,231,232,233,236,239. Retrieved 1976.
• 2、 Das, Shoubhik,Hatami, Nareh,Jooss, Christian,Lange, Niklas Simon,Ronge, Emanuel,Schilling, Waldemar,Zhang, Yu. "A metal-free heterogeneous photocatalyst for the selective oxidative cleavage of CC bonds in aryl olefins: via harvesting direct solar energy". supporting information. p. 4516 - 4522. Retrieved 2020/08/10.
• 3、 -. "A method for preparation of aromatic aldehydes (by machine translation)". Paragraph 0044-0046. . Retrieved 2019/03/15.