2,3,4-Tri-tert-butylcyclopenta-2,4-dien-1-one

Base Information

• Chemical Name: 2,3,4-Tri-tert-butylcyclopenta-2,4-dien-1-one
• CAS No.: 36319-94-5
• Molecular Formula: C₁₇H₂₈O
• Molecular Weight: 248.409
• DSSTox Substance ID: DTXSID70498798
• Wikidata: Q82349087
• Mol file: 36319-94-5.mol

Synonyms:36319-94-5;2,3,4-Tri-tert-butylcyclopenta-2,4-dien-1-one;SCHEMBL10339622;DTXSID70498798;2,3,4-tri-t-butylcyclopentadienone;InChI=1/C17H28O/c1-15(2,3)11-10-12(18)14(17(7,8)9)13(11)16(4,5)6/h10H,1-9H

Chemical Property of 2,3,4-Tri-tert-butylcyclopenta-2,4-dien-1-one

Chemical Property:

• Boiling Point: 321.4±9.0 °C(Predicted)
• PSA: 17.07000
• Density: 0.939±0.06 g/cm3(Predicted)
• LogP: 4.93040
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 248.214015512
• Heavy Atom Count: 18
• Complexity: 426

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=O)C(=C1C(C)(C)C)C(C)(C)C

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