CAS No.1115-20-4,NEOPENTYL GLYCOL MONO(HYDROXYPIVALATE) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1115-20-4
Name:	NEOPENTYL GLYCOL MONO(HYDROXYPIVALATE)
Article Data:	18

Formula:	C₁₀H₂₀O₄
Molecular Weight:	204.266
Synonyms:	Hydracrylicacid, 2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester (6CI,7CI,8CI);1,3-Propanediol,2,2-dimethyl-, mono(2,2-dimethylhydracrylate) (8CI);2,2-Dimethyl-1,3-propanediol mono(hydroxypivalate);2,2-Dimethyl-3-hydroxypropyl 2,2-dimethyl-3-hydroxypropionate;2,2-Dimethyl-3-hydroxypropyl a,a-dimethyl-b-hydroxypropionate;3-(Hydroxypivaloyloxy)-2,2-dimethylpropanol;3-Hydroxy-2,2-dimethylpropyl 2,2-dimethylhydracrylate;3-Hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropionate;3-Hydroxy-2,2-dimethylpropyl hydroxypivalate;Ester Diol 204;Hydroxyneopentylhydroxypivalate;Hydroxypivalic acid neopentyl glycol ester;Hydroxypivalylhydroxypivalate;Neopentyl glycol hydroxypivalate monoester;Neopentyl glycolmonohydroxypivalate;
EINECS:	214-222-2
Density:	1.062 g/cm³
Melting Point:	46-50 ºC
Boiling Point:	289.8 ºC at 760 mmHg
Flash Point:	103.2 ºC
Solubility:	239g/L at 25℃
Appearance:	off-white crystals
Hazard Symbols:	Xi
Risk Codes:	36
Safety:	26-36
PSA:	66.76000
LogP:	0.56660

Synthetic route

: 50-00-0
formaldehyd

: 78-84-2
isobutyraldehyde

A: 1115-20-4
2,2-dimethyl-3-hydroxy-propyl 2,2-dimethyl-3-hydroxypropionate

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

Conditions

Conditions	Yield
With sodium hydroxide In water at 30 - 60℃; for 6h; pH=10.5; Reagent/catalyst; Temperature; pH-value; Tishchenko-Claisen Dismutation;	A 80% B 20%

...Expand

formaline: formaline

: 78-84-2
isobutyraldehyde

A: 597-31-9
2,2-dimethyl-3-hydroxypropionaldehyde

B: 1115-20-4
2,2-dimethyl-3-hydroxy-propyl 2,2-dimethyl-3-hydroxypropionate

C: 5919-84-6
2,2-dimethyl-3-hydroxypropyl 2-methylpropionate

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

Conditions

Conditions	Yield
With triethylamine at 65 - 90℃; for 0.666667h; Nitrogen atmosphere;	A 62.4% B 2% C 0.26% D 0.64%

...Expand

: 10467-10-4
ethylmagnesium iodide

: 597-31-9
2,2-dimethyl-3-hydroxypropionaldehyde

: 1115-20-4
2,2-dimethyl-3-hydroxy-propyl 2,2-dimethyl-3-hydroxypropionate

Conditions

Conditions	Yield
With diethyl ether

: 50-00-0
formaldehyd

: 78-84-2
isobutyraldehyde

: 1115-20-4
2,2-dimethyl-3-hydroxy-propyl 2,2-dimethyl-3-hydroxypropionate

Conditions

Conditions	Yield
(i) Et3N, (ii) Ca(OH)2; Multistep reaction;

: 46329-82-2, 67081-75-8, 67081-77-0, 87194-52-3
5,5-dimethyl-2-(1',1'-dimethyl-2'-hydroxyethyl)-4-hydroxy-1,3-dioxane

: 1115-20-4
2,2-dimethyl-3-hydroxy-propyl 2,2-dimethyl-3-hydroxypropionate

Conditions

Conditions	Yield
barium dihydroxide In various solvent(s) at 32℃; for 0.666667h; Product distribution; Further Variations:; Catalysts; Solvents; Temperatures;

: 46329-82-2, 67081-75-8, 67081-77-0, 87194-52-3
5,5-dimethyl-2-(1',1'-dimethyl-2'-hydroxyethyl)-4-hydroxy-1,3-dioxane

A: 1115-20-4
2,2-dimethyl-3-hydroxy-propyl 2,2-dimethyl-3-hydroxypropionate

B: C10H19(2)HO4

C: C10H19(2)HO4

Conditions

Conditions	Yield
With monolithio-2,2-dimethyl-1,3-propanediol In tetrahydrofuran at 20℃;

...Expand

: 50-00-0
formaldehyd

: 78-84-2
isobutyraldehyde

A: 597-31-9
2,2-dimethyl-3-hydroxypropionaldehyde

B: 1115-20-4
2,2-dimethyl-3-hydroxy-propyl 2,2-dimethyl-3-hydroxypropionate

C: 5919-84-6
2,2-dimethyl-3-hydroxypropyl 2-methylpropionate

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

Conditions

Conditions	Yield
triethylamine at 40 - 90℃; for 0.666667h; Aldol Condensation;

...Expand

: 50-00-0
formaldehyd

: 78-84-2
isobutyraldehyde

A: 64-18-6
formic acid

B: 597-31-9
2,2-dimethyl-3-hydroxypropionaldehyde

C: 1115-20-4
2,2-dimethyl-3-hydroxy-propyl 2,2-dimethyl-3-hydroxypropionate

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

Conditions

Conditions	Yield
triethylamine In water Product distribution / selectivity; Aldol Condensation;

...Expand

: 50-00-0
formaldehyd

: 78-84-2
isobutyraldehyde

A: 597-31-9
2,2-dimethyl-3-hydroxypropionaldehyde

B: 1115-20-4
2,2-dimethyl-3-hydroxy-propyl 2,2-dimethyl-3-hydroxypropionate

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

Conditions

Conditions	Yield
With triethylamine In water at 40 - 90℃; for 0.666667h;
With triethylamine In water at 40 - 90℃; for 0.666667h;

...Expand

: 597-31-9
2,2-dimethyl-3-hydroxypropionaldehyde

: 1115-20-4
2,2-dimethyl-3-hydroxy-propyl 2,2-dimethyl-3-hydroxypropionate

Conditions

Conditions	Yield
at 40 - 85℃;

Total:38 Page 1 of 1 1

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Specification

The Propanoic acid,3-hydroxy-2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester, with its CAS registry number 1115-20-4, has the IUPAC name of (3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate. And this chemical is hygroscopic.

The physical properties of this chemical are as below: (1)ACD/LogP: 0.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.09; (4)ACD/LogD (pH 7.4): 0.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26.51; (8)ACD/KOC (pH 7.4): 26.51; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 44.76; (13)Index of Refraction: 1.465; (14)Molar Refractivity: 53.15 cm³; (15)Molar Volume: 192.1 cm³; (16)Polarizability: 21.07×10^-24 cm³; (17)Surface Tension: 38.3 dyne/cm; (18)Density: 1.062 g/cm³; (19)Flash Point: 103.2 °C; (20)Enthalpy of Vaporization: 61.39 kJ/mol; (21)Boiling Point: 289.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000236 mmHg at 25°C; (23)Exact Mass: 204.136159; (24)MonoIsotopic Mass: 204.136159; (25)Topological Polar Surface Area: 66.8; (26)Heavy Atom Count: 14; (27)Complexity: 196.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(C)(CO)COC(=O)C(C)(C)CO
(2)InChI: InChI=1S/C10H20O4/c1-9(2,5-11)7-14-8(13)10(3,4)6-12/h11-12H,5-7H2,1-4H3
(3)InChIKey: SZCWBURCISJFEZ-UHFFFAOYSA-N