Trimethyleneglycol, dibenzoate

Base Information

• Chemical Name: Trimethyleneglycol, dibenzoate
• CAS No.: 2451-86-7
• Molecular Formula: C17H16 O4
• Molecular Weight: 284.312
• Hs Code.: 2916399090
• NSC Number: 94553
• DSSTox Substance ID: DTXSID10873949
• Nikkaji Number: J64.315G
• Wikidata: Q81981356
• Mol file: 2451-86-7.mol

Synonyms:Tmetb;2451-86-7;Trimethyleneglycol, dibenzoate;1,3-Propanediol dibenzoate;3-benzoyloxypropyl benzoate;Trimethylolethane benzoate;Benzoflex S-432;propane-1,3-diyl dibenzoate;1,3-PROPANEDIOL, DIBENZOATE;NSC 94553;BRN 2057480;Benzoic acid diester with trimethylolethane;4-09-00-00361 (Beilstein Handbook Reference);1,3-dibenzoyloxypropane;NCIOpen2_006086;trimethylene glycol dibenzoate;SCHEMBL416566;3-(Benzoyloxy)propyl benzoate #;DTXSID10873949;NSC94553;NSC-94553;AS-77674;LS-120316;D93416;F77845

Chemical Property of Trimethyleneglycol, dibenzoate

Chemical Property:

• Vapor Pressure: 2.32E-07mmHg at 25°C
• Boiling Point: 422.9°C at 760 mmHg
• Flash Point: 212.1°C
• PSA: 52.60000
• Density: 1.171g/cm³
• LogP: 3.09050
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 284.10485899
• Heavy Atom Count: 21
• Complexity: 296

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)OCCCOC(=O)C2=CC=CC=C2

Technology Process of Trimethyleneglycol, dibenzoate

There total 17 articles about Trimethyleneglycol, dibenzoate 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: 98.0%

1,3-dibromo-propane (109-64-8) + benzoic acid (65-85-0,8013-63-6) → 1,3-dibenzoyloxypropane (2451-86-7)

Guidance literature:

With triethylamine; for 1h; Inert atmosphere; Heating; Ionic liquid;

DOI:10.3906/kim-0904-39

Reference yield: 92.0%

benzoic acid (65-85-0,8013-63-6) + trimethyleneglycol (504-63-2) → 1,3-dibenzoyloxypropane (2451-86-7)

Guidance literature:

With TiO(acac)2; In xylene; for 15h; Heating;

DOI:10.1021/jo051337s

Reference yield: 90.0%

N-benzyl-N-(tert-butoxycarbonyl)-benzamide (85909-02-0) + trimethyleneglycol (504-63-2) → 1,3-dibenzoyloxypropane (2451-86-7)

Guidance literature:

With sodium t-butanolate; In toluene; at 150 ℃; for 36h; Sealed tube;

DOI:10.1007/s11426-020-9883-3

upstream raw materials:

benzoyl chloride

trimethyleneglycol

sodium benzoate

1,3-dibromo-propane

Downstream raw materials:

β-cyclodextrin O,O'-dibenzoyl-1,3-propylendiol

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