(E)-3,4-Dihydroxybenzylideneacetone

Base Information

• Chemical Name: (E)-3,4-Dihydroxybenzylideneacetone
• CAS No.: 123694-03-1
• Molecular Formula: C10H10 O3
• Molecular Weight: 178.188
• DSSTox Substance ID: DTXSID20703309
• Nikkaji Number: J1.529.561I,J2.202.027G
• Metabolomics Workbench ID: 143481
• ChEMBL ID: CHEMBL75390
• Mol file: 123694-03-1.mol

Synonyms:(E)-3,4-Dihydroxybenzylideneacetone;(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one;osmundacetone

Chemical Property of (E)-3,4-Dihydroxybenzylideneacetone

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 173-175°C
• Refractive Index: 1.636
• Boiling Point: 382.5°Cat760mmHg
• PKA: 9.41±0.10(Predicted)
• Flash Point: 199.3°C
• PSA: 57.53000
• Density: 1.264g/cm³
• LogP: 1.70000
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 178.062994177
• Heavy Atom Count: 13
• Complexity: 210

Purity/Quality:

98%Min ^*data from raw suppliers

Osmundacetone ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C=CC1=CC(=C(C=C1)O)O
• Isomeric SMILES: CC(=O)/C=C/C1=CC(=C(C=C1)O)O

Technology Process of (E)-3,4-Dihydroxybenzylideneacetone

There total 7 articles about (E)-3,4-Dihydroxybenzylideneacetone 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: 83.0%

acetone (67-64-1) + 3,4-dihydroxybenzaldehyde (139-85-5) → (E)-4-(3′,4′-dihydroxyphenyl)but-3-en-2-one (123694-03-1)

Guidance literature:

With sodium hydroxide; In water; at 20 ℃; for 3h;

DOI:10.1002/cmdc.202000069

Reference yield: 82.0%

4-(4-hydroxyphenyl)-2-oxobutane (5471-51-2) → (E)-4-(3′,4′-dihydroxyphenyl)but-3-en-2-one (123694-03-1) + 4-(3',4'-Dihydroxyphenyl)butan-2-one (61152-62-3)

Guidance literature:

In aq. phosphate buffer; ethanol; at 37 ℃; for 0.166667h; pH=5.3; pH-value;

DOI:10.1021/acs.chemrestox.7b00006

Reference yield: 65.0%

(E)-4-(3,4-bis(methoxymethoxy)phenyl)but-3-en-2-one (1166391-13-4) → (E)-4-(3′,4′-dihydroxyphenyl)but-3-en-2-one (123694-03-1)

Guidance literature:

With hydrogenchloride; In methanol; water; for 1h;

DOI:10.1271/bbb.90789

upstream raw materials:

acetone

3,4-dihydroxybenzaldehyde

(E)-4-(3,4-bis(methoxymethoxy)phenyl)but-3-en-2-one

3,4-bis-methoxymethoxy-benzaldehyde

Downstream raw materials:

4-(3',4'-Dihydroxyphenyl)butan-2-one

1-(3,4-dihydroxyphenyl)-7-(3-hydroxyphenyl)-1,4,6-heptatrien-3-one

4-[3,4-bis-(1-ethoxyethoxy)-phenyl]-butan-2-one

(4E,6E)-1-(3,4-dihydroxyphenyl)-7-phenylhepta-4,6-dien-3-one

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