3,3-Dimethyl-1-indanone

Base Information

• Chemical Name: 3,3-Dimethyl-1-indanone
• CAS No.: 26465-81-6
• Molecular Formula: C11H12O
• Molecular Weight: 160.216
• Hs Code.: 2914399090
• European Community (EC) Number: 866-519-7
• NSC Number: 200698
• UNII: AMY99K3WHC
• DSSTox Substance ID: DTXSID70307972
• Nikkaji Number: J133.522G
• Wikidata: Q72469772
• Mol file: 26465-81-6.mol

Synonyms:26465-81-6;3,3-Dimethyl-1-indanone;3,3-dimethyl-2,3-dihydro-1H-inden-1-one;3,3-dimethyl-2H-inden-1-one;1H-Inden-1-one, 2,3-dihydro-3,3-dimethyl-;3,3-dimethyl indan-1-one;3,3-Dimethyl-indan-1-one;1-Indanone, 3,3-dimethyl-;3,3-dimethylindan-1-one;MFCD01846169;NSC-200698;NSC200698;3,3-dimethylindanone;1-Indanone,3-dimethyl-;AMY99K3WHC;3,3-Dimethyl 1-Indanone;3,3-dimethyl-1 -indanone;SCHEMBL182096;DTXSID70307972;3,3-dimethyl-1-indanone, AldrichCPR;AKOS004123150;CS-W013271;AS-19973;SY053429;1H-Inden-1-one,3-dihydro-3,3-dimethyl-;2,3-Dihydro-3,3-dimethyl-1H-inden-1-one;D3160;FT-0646800;EN300-54357;H10861;A848893;F8880-3126;Z336080134;InChI=1/C11H12O/c1-11(2)7-10(12)8-5-3-4-6-9(8)11/h3-6H,7H2,1-2H

Chemical Property of 3,3-Dimethyl-1-indanone

Chemical Property:

• Vapor Pressure: 0.0212mmHg at 25°C
• Refractive Index: 1.536
• Boiling Point: 250.8 °C at 760 mmHg
• Flash Point: 100.4 °C
• PSA: 17.07000
• Density: 1.044 g/cm³
• LogP: 2.55060
• Storage Temp.: Refrigerator
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 160.088815002
• Heavy Atom Count: 12
• Complexity: 205

Purity/Quality:

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

3,3-Dimethyl1-Indanone ^*data from reagent suppliers

Safty Information:

• Statements: 52

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CC(=O)C2=CC=CC=C21)C
• Uses: 3,3-Dimethyl 1-indanone is used as a reagent to synthesize Indole (I577320) and Indoline (I627200) chromophores, compounds that have potential antioxidant properties. 3,3-Dimethyl 1-indanone is also a component of cigarette tobacco.

Technology Process of 3,3-Dimethyl-1-indanone

There total 48 articles about 3,3-Dimethyl-1-indanone 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: 100.0%

carbon monoxide (201230-82-2) + Ni(CH2C(Me)2-o-C6H4)(PMe3)2 (104090-29-1) → 3,3-dimethylindan-1-one (26465-81-6)

Guidance literature:

In diethyl ether; for 0.0833333h; Ambient temperature;

DOI:10.1021/ja00190a023

Reference yield: 95.0%

ethyl 3-methylbut-2-enoate (638-10-8) + phenylboronic acid (98-80-6) → 3,3-dimethylindan-1-one (26465-81-6)

Guidance literature:

With palladium(II) trifluoroacetate; rac-2-((4R,5R)-4,5-diphenyl-1-tosyl-4,5-dihydro-1H-imidazol-2-yl)pyrimidine; oxygen; In N,N-dimethyl acetamide; at 80 ℃; for 24h; Schlenk technique;

DOI:10.1021/acs.joc.7b01364

Reference yield: 91.0%

1,1-dimethylindan (4912-92-9) → 3,3-dimethylindan-1-one (26465-81-6)

Guidance literature:

With tert.-butylhydroperoxide; 4C₁₂H₂₅O₄S^(1-)*Fe₂O⁽⁴⁺⁾*10H₂O; In water; at 30 ℃; for 50h;

DOI:10.1246/cl.2008.1042

upstream raw materials:

3,3-Dimethylacryloyl chloride

3-methyl-3-phenylbutanoic acid

3-Methyl-3-phenylbutansaeure-methylester

3-methyl-3-phenyl-butyryl chloride

Downstream raw materials:

2-(2-acetylphenyl)-2,2-dimethylacetic acid

2-(2-benzoyl-phenyl)-2-methyl-propionic acid

1,1-dimethyl-3-phenyl-1H-indene

2,3-dihydro-3,3-dimethyl-1H-inden-1-ol

Refernces

• 1、 Kaur, Navjot,Singh, Pratibha,Kaur, Pawandeep,Yadav, Ajar Nath,Singh, Karan. "One-pot multicomponent synthesis and antimicrobial evaluation of novel tricyclic indenopyrimidine-2-amines". . p. 3622 - 3631. Retrieved 2020/08/19.
• 2、 Arora, Rashi,Bala, Renu,Kumari, Poonam,Sood, Sumit,Yadav, Ajar Nath,Singh, Nasib,Singh, Karan. "Schmidt reaction on substituted 1-indanones / N-alkylation: Synthesis of benzofused six-membered ring lactams and their evaluation as antimicrobial agents". . p. 606 - 613. Retrieved 2019/05/01.