Deoxyhumulone

Base Information

• Chemical Name: Deoxyhumulone
• CAS No.: 4374-93-0
• Molecular Formula: C21H30O4
• Molecular Weight: 346.467
• UNII: 2G8GOM6DZY
• DSSTox Substance ID: DTXSID20195922
• Nikkaji Number: J13.300K
• Wikidata: Q74411445
• Metabolomics Workbench ID: 47422
• Mol file: 4374-93-0.mol

Synonyms:Deoxyhumulone;4-Deoxyhumulone;4374-93-0;Humulone, 4-deoxy-;2G8GOM6DZY;4-Deoxy-humulone;UNII-2G8GOM6DZY;3,5-Bis(3-methyl-2-butenyl)phloroisovalerophenone;3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]butan-1-one;3,5-Bis(3-methyl-2-butenyl)phlorisovalerophenone;diprenylphlorisovalerophenone;1-Butanone, 3-methyl-1-(2,4,6-trihydroxy-3,5-bis(3-methyl-2-butenyl)phenyl)-;Desoxyhumulone;1-BUTANONE, 3-METHYL-1-(2,4,6-TRIHYDROXY-3,5-BIS(3-METHYL-2-BUTEN-1-YL)PHENYL)-;1-Butanone, 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]-;DEOXYHUMULONE, 4-;SCHEMBL6125217;3,5-diprenylphlorisovalerophenone;DTXSID20195922;CHEBI:134345;{3,5-bis(3-methyl-2-butenyl)-2,4,6-trihydroxyphenyl} (2-methylpropyl) ketone;3-METHYL-1-(2,4,6-TRIHYDROXY-3,5-BIS(3-METHYL-2-BUTEN-1-YL)PHENYL)-1-BUTANONE;3-Methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-2-butenyl)phenyl]-1-butanone, 9CI;3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]butan-1-one

Chemical Property of Deoxyhumulone

Chemical Property:

• Vapor Pressure: 3.13E-11mmHg at 25°C
• Boiling Point: 515.1°Cat760mmHg
• Flash Point: 279.4°C
• Density: 1.09g/cm³
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 346.21440943
• Heavy Atom Count: 25
• Complexity: 464

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)O)CC=C(C)C)O

Technology Process of Deoxyhumulone

There total 5 articles about Deoxyhumulone 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:

phloroisovalerophenone (26103-97-9) + ammonium chloride + 3,3-dimethyl-allyl chloride (503-60-6) → deoxyhumulone (4374-93-0)

Guidance literature:

In methanol;

Reference yield:

phloroisovalerophenone (26103-97-9) + prenyl bromide (870-63-3) → deoxyhumulone (4374-93-0)

Guidance literature:

Reference yield:

phloroisovalerophenone (26103-97-9) + prenyl bromide (870-63-3) → deoxyhumulone (4374-93-0) + lupulone + 2',4',6'-trihydroxy-3'-(3-methylbut-2-enyl)isovalerophenone (54614-64-1)

Guidance literature:

upstream raw materials:

methanol

phloroisovalerophenone

sodium methylate

prenyl bromide

Downstream raw materials:

(+/-)-humulone

humulone

tetrahydrodeoxyhumulone