4196-89-8

Basic information

• Product Name: NEOPENTYL GLYCOL DIBENZOATE
• Synonyms: NEOPENTYL GLYCOL DIBENZOATE;1,3-Propanediol,2,2-dimethyl-,dibenzoate;3-propanediol,2,2-dimethyl-dibenzoate;2,2-DIMETHYL-1,3-PROPANEDIOL DIBENZOATE;2,2-dimethylpropane-1,3-diyl dibenzoate;Bisbenzoic acid isopropylidenebis(methylene) ester;Dibenzoic acid 2,2-dimethyltrimethylene ester;(2,2-dimethyl-3-phenylcarbonyloxy-propyl) benzoate
• CAS NO: 4196-89-8
• Molecular Formula: C₁₉H₂₀O₄
• Molecular Weight: 312.36
• EINECS: 224-081-9
• Product Categories: Intermediates of Dyes and Pigments
• Mol File: 4196-89-8.mol
• Article Data: 3

Chemical Properties

• Melting Point: 45-51 °C(lit.)
• Boiling Point: 271 °C / 40mmHg
• Flash Point: 215.8 °C
• Appearance: /
• Density: 1.133 g/cm³
• Vapor Pressure: 8.22E-08mmHg at 25°C
• Refractive Index: 1.55
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility: soluble in Methanol
• Water Solubility: 1.16mg/L at 20℃
• CAS DataBase Reference: NEOPENTYL GLYCOL DIBENZOATE(CAS DataBase Reference)
• NIST Chemistry Reference: NEOPENTYL GLYCOL DIBENZOATE(4196-89-8)
• EPA Substance Registry System: NEOPENTYL GLYCOL DIBENZOATE(4196-89-8)

Safety Data

• Hazard Codes: Xi
• Statements: 36/38
• Safety Statements: 26-36
• WGK Germany: 3
• Hazardous Substances Data: 4196-89-8(Hazardous Substances Data)

Usage

Flammability and Explosibility

Nonflammable

InChI:InChI=1/C19H20O4/c1-19(2,13-22-17(20)15-9-5-3-6-10-15)14-23-18(21)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3

Synthetic route

benzoyl chloride (98-88-4) + 2,2-Dimethyl-1,3-propanediol (126-30-7) → O,O'-bisbenzoyl-2,2-dimethyl-1,3-propylenediol (4196-89-8)

Conditions	Yield
With pyridine at 20℃; for 1h;	84%
With pyridine for 12h;	81%
With pyridine
With sodium hydroxide

2,2-Dimethyl-1,3-propanediol (126-30-7) + benzoic acid (65-85-0) → O,O'-bisbenzoyl-2,2-dimethyl-1,3-propylenediol (4196-89-8)

Conditions	Yield
With xylene

hydroxypivalyl hydroxypivalate + 2-Ethylhexanoic acid (149-57-5) + 2,2-Dimethyl-1,3-propanediol (126-30-7) + benzoic acid (65-85-0) → benzoic acid 2-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propoxycarbonyl]-2-methyl-propyl ester + benzoic acid 3-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propyl ester + benzoic acid 3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propyl ester (375855-81-5) + benzoic acid 3-[3-(benzoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propyl ester (53370-64-2) + benzoic acid 3-{3-[3-(benzoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propionyloxy}-2,2-dimethyl-propyl ester (919106-25-5) + 2-ethyl-hexanoic acid 2-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propoxycarbonyl]-2-methyl-propyl ester (23144-57-2) + benzoic acid 3-{3-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propionyloxy}-2,2-dimethyl-propyl ester (919106-24-4) + 2-ethyl-hexanoic acid 2-{2-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propoxycarbonyl]-2-methyl-propoxycarbonyl}-2-methyl-propyl ester (919106-23-3) + bis(2-ethylhexanoic acid) 2,2-dimethylpropane-1,3-diyl ester (28510-23-8) + O,O'-bisbenzoyl-2,2-dimethyl-1,3-propylenediol (4196-89-8)

Conditions	Yield
Stage #1: hydroxypivalyl hydroxypivalate; 2-Ethylhexanoic acid; 2,2-Dimethyl-1,3-propanediol; benzoic acid; titanium(IV) isopropylate at 220℃; for 8h; Stage #2: With sodium hydroxide In water Product distribution / selectivity;

...Expand

hydroxypivalyl hydroxypivalate + 2-Ethylhexanoic acid (149-57-5) + benzoic acid (65-85-0) → benzoic acid 2-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propoxycarbonyl]-2-methyl-propyl ester + benzoic acid 3-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propyl ester + benzoic acid 3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propyl ester (375855-81-5) + benzoic acid 3-[3-(benzoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propyl ester (53370-64-2) + benzoic acid 3-{3-[3-(benzoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propionyloxy}-2,2-dimethyl-propyl ester (919106-25-5) + 2-ethyl-hexanoic acid 2-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propoxycarbonyl]-2-methyl-propyl ester (23144-57-2) + benzoic acid 3-{3-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propionyloxy}-2,2-dimethyl-propyl ester (919106-24-4) + 2-ethyl-hexanoic acid 2-{2-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propoxycarbonyl]-2-methyl-propoxycarbonyl}-2-methyl-propyl ester (919106-23-3) + bis(2-ethylhexanoic acid) 2,2-dimethylpropane-1,3-diyl ester (28510-23-8) + O,O'-bisbenzoyl-2,2-dimethyl-1,3-propylenediol (4196-89-8)

Conditions	Yield
Stage #1: hydroxypivalyl hydroxypivalate; 2-Ethylhexanoic acid; benzoic acid; titanium(IV) isopropylate In xylene at 220℃; for 8h; Stage #2: With sodium hydroxide In water Product distribution / selectivity;
Stage #1: hydroxypivalyl hydroxypivalate; 2-Ethylhexanoic acid; benzoic acid; titanium(IV) isopropylate at 220℃; for 8h; Stage #2: With sodium hydroxide In water Product distribution / selectivity;

...Expand

hydroxypivalyl hydroxypivalate + benzoic acid (65-85-0) → benzoic acid 3-[3-(benzoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propyl ester (53370-64-2) + benzoic acid 3-{3-[3-(benzoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propionyloxy}-2,2-dimethyl-propyl ester (919106-25-5) + O,O'-bisbenzoyl-2,2-dimethyl-1,3-propylenediol (4196-89-8)

Conditions	Yield
Stage #1: hydroxypivalyl hydroxypivalate; benzoic acid; titanium(IV) isopropylate In xylene at 220℃; for 8h; Stage #2: With sodium hydroxide In water Product distribution / selectivity;

O,O'-bisbenzoyl-2,2-dimethyl-1,3-propylenediol (4196-89-8) + β‐cyclodextrin (7585-39-9) → β-cyclodextrin O,O'-dibenzoyl-2,2-dimethyl-1,3-propylendiol (1353548-43-2)

Conditions	Yield
In water at 70℃; for 1h;	47%
In water at 70℃; for 1h;	47%

Upstream product

• 98-88-4 benzoyl chloride 
• 126-30-7 2,2-Dimethyl-1,3-propanediol 
• 65-85-0 benzoic acid 
• 149-57-5 2-Ethylhexanoic acid 

Downstream Products

• 1353548-43-2 β-cyclodextrin O,O'-dibenzoyl-2,2-dimethyl-1,3-propylendiol 

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