1H-Inden-1-one, 2,3,3a,4,7,7a-hexahydro-, cis-

Base Information

• Chemical Name: 1H-Inden-1-one, 2,3,3a,4,7,7a-hexahydro-, cis-
• CAS No.: 53921-54-3
• Molecular Formula: C₉H₁₂O
• Molecular Weight: 136.194
• DSSTox Substance ID: DTXSID70500926
• Nikkaji Number: J512.979F
• Wikidata: Q82352965
• Mol file: 53921-54-3.mol

Synonyms:1H-Inden-1-one, 2,3,3a,4,7,7a-hexahydro-, cis-;53921-54-3;DTXSID70500926;LOJATDUUSCWAOA-YUMQZZPRSA-N;2,3,3a,4,7,7a-Hexahydro-1H-inden-1-one, (Z)-;(3aR,7aS)-2,3,3a,4,7,7a-Hexahydro-1H-inden-1-one

Chemical Property of 1H-Inden-1-one, 2,3,3a,4,7,7a-hexahydro-, cis-

Chemical Property:

• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 136.088815002
• Heavy Atom Count: 10
• Complexity: 181

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(=O)C2C1CC=CC2
• Isomeric SMILES: C1CC(=O)[C@@H]2[C@H]1CC=CC2

Technology Process of 1H-Inden-1-one, 2,3,3a,4,7,7a-hexahydro-, cis-

There total 6 articles about 1H-Inden-1-one, 2,3,3a,4,7,7a-hexahydro-, cis- 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: 43.0%

cis-bicyclo<4.3.0>nona-3,7-diene (3048-65-5,38451-18-2,66563-20-0,98102-87-5,98102-88-6,117179-82-5) + potassium acetate (127-08-2) → cis-3a,4,7,7a-tetrahydroindan-2-one (25886-63-9) + cis-bicyclo<4.3.0>non-3-en-7-one (25050-74-2,53320-14-2,53921-54-3,55950-09-9,90534-01-3) + brexan-5-one (53392-15-7) + (3aR,7aS)-3,3a,4,6,7,7a-Hexahydro-inden-5-one (86359-56-0) + (3aR,7aR)-1,3a,4,6,7,7a-Hexahydro-inden-5-one (86359-57-1)

Guidance literature:

With potassium hydroxide; sodium dichromate; sulfuric acid; hydrogen bromide; acetic acid; Product distribution;

Reference yield:

cis-bicyclo<4.3.0>nona-3,7-diene (3048-65-5,38451-18-2,66563-20-0,98102-87-5,98102-88-6,117179-82-5) → cis-3a,4,7,7a-tetrahydroindan-2-one (25886-63-9) + cis-bicyclo<4.3.0>non-3-en-7-one (53921-54-3) + brexan-5-one (53392-15-7) + brendane-2-one (1521-92-2,68069-46-5,87507-34-4,87507-35-5)

Guidance literature:

With potassium hydroxide; potassium permanganate; boron trifluoride; acetic acid; Yield given. Multistep reaction. Further byproducts given. Yields of byproduct given. Title compound not separated from byproducts; 1) octane, 112 deg C, 1 h; 2) dioxane, H₂O;

Reference yield:

cis-bicyclo<4.3.0>nona-3,7-diene (3048-65-5,38451-18-2,66563-20-0,98102-87-5,98102-88-6,117179-82-5) → cis-3a,4,7,7a-tetrahydroindan-2-one (25886-63-9) + cis-bicyclo<4.3.0>non-3-en-7-one (53921-54-3) + cis-bicyclo<4.3.0>non-7-en-3-one (86359-56-0) + cis-bicyclo<4.3.0>non-8-en-3-one (86359-57-1)

Guidance literature:

With sodium dichromate; diborane; Product distribution; multistep reaction, various hydroboration agents, various solvents;

upstream raw materials:

cis-bicyclo<4.3.0>nona-3,7-diene

potassium acetate

acetic acid

cis-bicyclo<4.3.0>nona-2,7-diene

Downstream raw materials:

((3aS,7aS)-3-Oxo-1,2,3,4,7,7a-hexahydro-inden-3a-yl)-phenylsulfanyl-acetic acid methyl ester

((3aS,7aR)-3-Oxo-1,2,3,4,7,7a-hexahydro-inden-3a-yl)-phenylsulfanyl-acetic acid methyl ester

cis-octahydro-1H-inden-1-one