Propanoic acid,3-hydroxy-2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester supplier

Name
NEOPENTYL GLYCOL MONO(HYDROXYPIVALATE)
EINECS 214-222-2
CAS No. 1115-20-4
Article Data18
CAS DataBase
Density 1.062 g/cm³
Solubility 239g/L at 25℃
Melting Point 46-50 ºC
Formula C₁₀H₂₀O₄
Boiling Point 289.8 ºC at 760 mmHg
Molecular Weight 204.266
Flash Point 103.2 ºC
Transport Information
Appearance off-white crystals
Safety 26-36
Risk Codes 36
Molecular Structure
Hazard Symbols Xi
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;
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℃;

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

: 7440-02-0
nickel

: 60653-90-9
neopentylglycol hydroxypivalate carbamate

Conditions

Conditions	Yield
With nitrogen; urea	96%

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

KOH-solution: KOH-solution

A: 4835-90-9
3-Hydroxy-2,2-dimethylpropanoic acid

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

...Expand

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

: monolithio-2,2-dimethyl-1,3-propanediol

: 3-hydroxy-2,2-dimethyl-propionic acid 3-(3-hydroxy-2,2-dimethyl-propionyloxy)-2,2-dimethyl-propyl ester

Conditions

Conditions	Yield
In tetrahydrofuran at 25℃; for 24h;

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

: 14002-80-3
Methyl 2,2-dimethyl-3-hydroxypropionate

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

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

: 78-84-2
isobutyraldehyde

: 21491-96-3
methyl 3-chloro-2,2-dimethylpropionate

Conditions

Conditions	Yield
With pyridine; calcium hydroxide; formaldehyd; formic acid; thionyl chloride; sodium methylate In methanol

...Expand

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

: 79-10-7
acrylic acid

: C13H22O5

Conditions

Conditions	Yield
With toluene-4-sulfonic acid; hydroquinone at 80℃; under 300.03 - 450.045 Torr;

Propanoic acid,3-hydroxy-2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester 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

Product Name

NEOPENTYL GLYCOL MONO(HYDROXYPIVALATE)

Synthetic route

Propanoic acid,3-hydroxy-2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester Specification

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