5,7-Dimethyl-1-tetralone

Base Information

• Chemical Name: 5,7-Dimethyl-1-tetralone
• CAS No.: 13621-25-5
• Molecular Formula: C12H14O
• Molecular Weight: 174.243
• Hs Code.: 2914399090
• European Community (EC) Number: 237-104-2
• NSC Number: 63113
• UNII: C9MMT5Y6ZU
• DSSTox Substance ID: DTXSID50159734
• Nikkaji Number: J110.714C
• Wikidata: Q72472155
• Mol file: 13621-25-5.mol

Synonyms:5,7-Dimethyl-1-tetralone;13621-25-5;5,7-dimethyl-3,4-dihydronaphthalen-1(2h)-one;5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one;1(2H)-Naphthalenone, 3,4-dihydro-5,7-dimethyl-;3,4-Dihydro-5,7-dimethylnaphthalen-1(2H)-one;5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one;EINECS 237-104-2;NSC-63113;5,7-Dimethyltetralin-1-one;NSC63113;5,7-dimethyltetralone;C9MMT5Y6ZU;3,4-dihydro-5,7-dimethyl-1(2h)-naphthalenone;5,7-Dimethyl-3,4-dihydro-1(2H)-naphthalenone;SCHEMBL702951;DTXSID50159734;HMS1786C14;5,7-Dimethyl-1-tetralone, 97%;AM9128;MFCD00001694;NSC 63113;AKOS001044133;NCGC00336177-01;WS-02014;CS-0280394;FT-0636930;EN300-17248;1(2H)-Naphthalenone,4-dihydro-5,7-dimethyl-;Y11681;AB01099068-03;A807042;5,7-Dimethyl-1,2,3,4-tetrahydro-1-naphthalenone;J-006822;Z56899183

Chemical Property of 5,7-Dimethyl-1-tetralone

Chemical Property:

• Vapor Pressure: 0.000357mmHg at 25°C
• Melting Point: 48-50 °C(lit.)
• Refractive Index: 1.551
• Boiling Point: 318.6 °C at 760 mmHg
• Flash Point: 137.3 °C
• PSA: 17.07000
• Density: 1.054 g/cm³
• LogP: 2.82240
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 174.104465066
• Heavy Atom Count: 13
• Complexity: 209

Purity/Quality:

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

5,7-Dimethyl-1-tetralone 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=C2CCCC(=O)C2=C1)C
• Uses: 5,7-Dimethyl-1-tetralone was used in the synthesis of new coumarin derivatives. It was used in the synthesis of 5,7-dimethyl-1,2-naphthoquinones by microwave-assisted selenium dioxide oxidation reaction.

Technology Process of 5,7-Dimethyl-1-tetralone

There total 19 articles about 5,7-Dimethyl-1-tetralone 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: 98.8%

C12H15ClO → 5,7-dimethyltetralone (13621-25-5)

Guidance literature:

With Fe-Al-MCM-41 molecular sieve; In toluene; at 60 ℃; for 18h; Green chemistry;

Reference yield: 96.0%

(+/-)-5,7-Dimethyl-1-tetralol (201655-90-5) → 5,7-dimethyltetralone (13621-25-5)

Guidance literature:

With acetone; In toluene; at 80 ℃; for 0.3h; Flow reactor;

DOI:10.1021/ol4027107

Reference yield: 64.0%

4-(2,4-dimethyl-phenyl)-butyric acid (13621-26-6) → 5,7-dimethyltetralone (13621-25-5)

Guidance literature:

With PPA; for 4h; Heating;

upstream raw materials:

4-(2,4-dimethyl-phenyl)-butyryl chloride

4-(2,4-dimethyl-phenyl)-butyric acid

4-butanolide

para-xylene

Downstream raw materials:

1,3,5-Trimethylnaphthalene

3,4-dihydro-1,5,7,trimethylnaphtahlene

4-[1-(5,7-dimethyl-1-hydroxy-1,2,3,4-tetrahydronaphthyl)]-N-(triphenylmethyl)imidazole

6,8-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepine

Refernces

• 1、 Ikeda,Mori,Sato. "Regioselective cyclic cotrimerization of α,β-enones and alkynes by a nickel-aluminum catalyst system". . p. 4779 - 4780. Retrieved 1997.
• 2、 -. "Green synthesis method of medical intermediate benzocyclohexanone compound". . . Retrieved 2020/12/30.
• 3、 Yu, Jiajia,Zhao, Huijun,Liang, Shuguang,Bao, Xiaoguang,Zhu, Chen. "A facile and regioselective synthesis of 1-tetralones via silver-catalyzed ring expansion". supporting information. p. 7924 - 7927. Retrieved 2015/07/27.