Isosafrole glycol

Base Information

• Chemical Name: Isosafrole glycol
• CAS No.: 62512-79-2
• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.203
• DSSTox Substance ID: DTXSID60978110
• Nikkaji Number: J364.174K
• Wikidata: Q82963448
• Mol file: 62512-79-2.mol

Synonyms:Isosafrole glycol;62512-79-2;1,2-Propanediol, 1-(1,3-benzodioxol-5-yl)-;1-(1,3-benzodioxol-5-yl)propane-1,2-diol;SCHEMBL10931500;DTXSID60978110;YIRAEUKOPKEBHB-UHFFFAOYSA-N;4-(1,2-dihydroxy-propyl)-1,2-methylenedioxybenzene;1-(2H-1,3-BENZODIOXOL-5-YL)PROPANE-1,2-DIOL

Chemical Property of Isosafrole glycol

Chemical Property:

• Vapor Pressure: 3.77E-06mmHg at 25°C
• Boiling Point: 370.7°Cat760mmHg
• Flash Point: 178°C
• PSA: 58.92000
• Density: 1.343g/cm³
• LogP: 0.82950
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 196.07355886
• Heavy Atom Count: 14
• Complexity: 197

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(C1=CC2=C(C=C1)OCO2)O)O

Technology Process of Isosafrole glycol

There total 2 articles about Isosafrole glycol 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: 23.0%

isosafrole (120-58-1) → 5-(3-methyl-oxiranyl)-benzo[1,3]dioxole (6333-38-6) + 1-<3,4-(Methylenedioxy)phenyl>propane-1,2-diol (62512-79-2,189067-47-8)

Guidance literature:

With sodium bromide; In acetonitrile; Ambient temperature; electrolysis;

DOI:10.1021/jo00184a033

Reference yield:

isosafrole (120-58-1) → 1-<3,4-(Methylenedioxy)phenyl>propane-1,2-diol (62512-79-2,189067-47-8)

Guidance literature:

With mercury(II) diacetate;

Reference yield: 99.0%

1-<3,4-(Methylenedioxy)phenyl>propane-1,2-diol (62512-79-2,189067-47-8) → piperonal (120-57-0,30024-74-9)

Guidance literature:

With sodium periodate; calcium hypochlorite; ammonium cerium(IV) nitrate; In methanol; acetic acid; for 0.5h; Electrochemical and Chemical Oxidations;

DOI:10.1021/jo00184a033

upstream raw materials:

isosafrole

Downstream raw materials:

1-(1,3-benzodioxol-5-yl)-2-propanone

piperonal

Refernces