Neopentylglycol dibenzoate supplier

Name
NEOPENTYL GLYCOL DIBENZOATE
EINECS 224-081-9
CAS No. 4196-89-8
Article Data6
CAS DataBase
Density 1.133 g/cm³
Solubility 1.16mg/L at 20℃
Melting Point 45-51 °C (lit.)
Formula C₁₉H₂₀O₄
Boiling Point 436.2 °C at 760 mmHg
Molecular Weight 312.365
Flash Point 215.8 °C
Transport Information
Appearance
Safety 26-36
Risk Codes 36/38
Molecular Structure
Hazard Symbols Xi
Synonyms 1,3-Propanediol,2,2-dimethyl-, dibenzoate (6CI,7CI,8CI,9CI);2,2-Dimethyl-1,3-propanedioldibenzoate;2,2-Dimethyl-1,3-propylene glycol dibenzoate;2,2-Dimethyltrimethylene benzoate;
PSA 52.60000
LogP 3.72660

Synthetic route

: 98-88-4
benzoyl chloride

: 126-30-7
2,2-Dimethyl-1,3-propanediol

: 4196-89-8
O,O'-bisbenzoyl-2,2-dimethyl-1,3-propylenediol

Conditions

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

: 126-30-7
2,2-Dimethyl-1,3-propanediol

: 65-85-0
benzoic acid

: 4196-89-8
O,O'-bisbenzoyl-2,2-dimethyl-1,3-propylenediol

Conditions

Conditions	Yield
With xylene

: hydroxypivalyl hydroxypivalate

: 149-57-5
2-Ethylhexanoic acid

: 126-30-7
2,2-Dimethyl-1,3-propanediol

: 65-85-0
benzoic acid

A: benzoic acid 2-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propoxycarbonyl]-2-methyl-propyl ester

B: benzoic acid 3-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propyl ester

C: 375855-81-5
benzoic acid 3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propyl ester

D: 53370-64-2
benzoic acid 3-[3-(benzoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propyl ester

E: 919106-25-5
benzoic acid 3-{3-[3-(benzoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propionyloxy}-2,2-dimethyl-propyl ester

F: 23144-57-2
2-ethyl-hexanoic acid 2-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propoxycarbonyl]-2-methyl-propyl ester

G: 919106-24-4
benzoic acid 3-{3-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propionyloxy}-2,2-dimethyl-propyl ester

H: 919106-23-3
2-ethyl-hexanoic acid 2-{2-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propoxycarbonyl]-2-methyl-propoxycarbonyl}-2-methyl-propyl ester

I: 28510-23-8
bis(2-ethylhexanoic acid) 2,2-dimethylpropane-1,3-diyl ester

J: 4196-89-8
O,O'-bisbenzoyl-2,2-dimethyl-1,3-propylenediol

Conditions

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

: 149-57-5
2-Ethylhexanoic acid

: 65-85-0
benzoic acid

A: benzoic acid 2-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propoxycarbonyl]-2-methyl-propyl ester

B: benzoic acid 3-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propyl ester

C: 375855-81-5
benzoic acid 3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propyl ester

D: 53370-64-2
benzoic acid 3-[3-(benzoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propyl ester

E: 919106-25-5
benzoic acid 3-{3-[3-(benzoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propionyloxy}-2,2-dimethyl-propyl ester

F: 23144-57-2
2-ethyl-hexanoic acid 2-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propoxycarbonyl]-2-methyl-propyl ester

G: 919106-24-4
benzoic acid 3-{3-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propionyloxy}-2,2-dimethyl-propyl ester

H: 919106-23-3
2-ethyl-hexanoic acid 2-{2-[3-(2-ethyl-hexanoyloxy)-2,2-dimethyl-propoxycarbonyl]-2-methyl-propoxycarbonyl}-2-methyl-propyl ester

I: 28510-23-8
bis(2-ethylhexanoic acid) 2,2-dimethylpropane-1,3-diyl ester

J: 4196-89-8
O,O'-bisbenzoyl-2,2-dimethyl-1,3-propylenediol

Conditions

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

: 65-85-0
benzoic acid

A: 53370-64-2
benzoic acid 3-[3-(benzoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propyl ester

B: 919106-25-5
benzoic acid 3-{3-[3-(benzoyloxy)-2,2-dimethyl-propionyloxy]-2,2-dimethyl-propionyloxy}-2,2-dimethyl-propyl ester

C: 4196-89-8
O,O'-bisbenzoyl-2,2-dimethyl-1,3-propylenediol

Conditions

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;

...Expand

: 4196-89-8
O,O'-bisbenzoyl-2,2-dimethyl-1,3-propylenediol

: 7585-39-9
β‐cyclodextrin

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

Conditions

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

Neopentylglycol dibenzoate Specification

The 1, 3-Propanediol, 2, 2-dimethyl-, 1, 3-dibenzoate, with the CAS registry number of 4196-89-8, is also known as 2, 2-Dimethylpropane-1, 3-diyl dibenzoate. It belongs to the product category of Intermediates of Dyes and Pigments. Its EINECS registry number is 224-081-9. This chemical's molecular formula is C₁₉H₂₀O₄ and molecular weight is 312.36. What's more, its IUPAC name is (3-Benzoyloxy-2, 2-dimethylpropyl) benzoate. In addition, it must be stored in airtight containers and placed in a dry, ventilated place. Meanwhile, it should be avoided contact with light.

Physical properties about 1, 3-Propanediol, 2, 2-dimethyl-, 1, 3-dibenzoate are: (1)ACD/LogP: 5.40; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.4; (4)ACD/LogD (pH 7.4): 5.4; (5)ACD/BCF (pH 5.5): 7443.43; (6)ACD/BCF (pH 7.4): 7443.43; (7)ACD/KOC (pH 5.5): 20559.19; (8)ACD/KOC (pH 7.4): 20559.19; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 87.86 cm³; (15)Molar Volume: 275.6 cm³; (16)Surface Tension: 43.1 dyne/cm; (17)Density: 1.133 g/cm³; (18)Flash Point: 215.8 °C; (19)Enthalpy of Vaporization: 69.27 kJ/mol; (20)Boiling Point: 436.2 °C at 760 mmHg; (21)Vapour Pressure: 8.22E-08 mmHg at 25 °C.

When you are using 1, 3-Propanediol, 2, 2-dimethyl-, 1, 3-dibenzoate, please be cautious about it as the following:
As a chemical, it is irritating to eyes and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC(C)(C)COC(=O)c1ccccc1)c2ccccc2
(2) 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
(3) InChIKey: DYJIIMFHSZKBDY-UHFFFAOYAS

Product Name

NEOPENTYL GLYCOL DIBENZOATE

Synthetic route

Neopentylglycol dibenzoate Specification

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