Neopentyl glycol supplier | CasNO.126-30-7

Name
2,2-Dimethyl-1,3-propanediol
EINECS 204-781-0
CAS No. 126-30-7
Article Data120
CAS DataBase
Density 0.981 g/cm³
Solubility 830 g/L (20 °C) in water
Melting Point 126-128°C
Formula C₅H₁₂O₂
Boiling Point 209.8 °C at 760 mmHg
Molecular Weight 104.149
Flash Point 107.2 °C
Transport Information
Appearance white crystalline solid
Safety 26-36-39
Risk Codes 36/37/38-36
Molecular Structure
Hazard Symbols Xi
Synonyms 1,3-Dihydroxy-2,2-dimethylpropane;2,2-Bis(hydroxymethyl)propane;2,2-Dimethyl-1,3-dihydroxypropane;2,2-Dimethyl-1,3-propanediol;2,2-Dimethylolpropane;2,2-Dimethylpropan-1,3-diol;2,2-Dimethyltrimethylene glycol;Dimethylolpropane;Hydroxypivalyl alcohol;NSC 55836;NSC 6366;Neopentanediol;
PSA 40.46000
LogP -0.00280

Synthetic route

: 50-00-0
formaldehyd

: 78-84-2
isobutyraldehyde

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

Conditions

Conditions	Yield
With hydrogen; nickel; triethylamine; calcium hydroxide at 90 - 180℃; under 750.075 - 75007.5 Torr; Temperature; Reagent/catalyst; Pressure;	99%
With water; methyllithium; calcium carbonate
With potassium hydroxide

: 2-(2,6-bis(trifluoromethyl)phenyl)-5,5-dimethyl-1,3,2-dioxaborinane

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

Conditions

Conditions	Yield
With tetrabutyl ammonium fluoride In tetrahydrofuran for 0.5h; Reflux;	99%

: 108818-51-5
2,2-bis(4-oxopentyl 2',2'-dimethylpropylene ketal)piperidine

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

B: 108818-53-7
5-(6-Methyl-1,2,3,4,8,9-hexahydro-quinolizin-9a-yl)-pentan-2-one

Conditions

Conditions	Yield
With hydrogenchloride In tetrahydrofuran for 1h;	A 96.2% B 94.3%

: 89449-95-6
3-Methoxymethoxy-2,2-dimethyl-propan-1-ol

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

Conditions

Conditions	Yield
With (i-PrS)BBr In dichloromethane at -78℃;	91%

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

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

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In tetrahydrofuran	90%
With aluminium amalgam; water
With sodium amalgam; water

: 917-64-6
methyl magnesium iodide

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

: 60-29-7
diethyl ether

A: 76-35-7
2,2-dimethyl-1,3-butanediol

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

...Expand

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

: methylmagnesium iodide

A: 76-35-7
2,2-dimethyl-1,3-butanediol

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

...Expand

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

A: 64-18-6
formic acid

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

Conditions

Conditions	Yield
With formaldehyd; potassium carbonate

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

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

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

Conditions

Conditions	Yield
With potassium carbonate
With potassium carbonate

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

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

B: 79-31-2
isobutyric Acid

Conditions

Conditions	Yield
With potassium carbonate; isobutyraldehyde

: 3296-88-6
2,2-bis(iodomethyl)-1,3-propanediol

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

Conditions

Conditions	Yield
With palladium on barium sulfate; hydrogen; magnesium oxide at 50 - 55℃; Reagens 4: Alkohol; Reagens 5:Pyridin;

: 39590-81-3
[1-(hydroxymethyl)cyclopropyl]methanol

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

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal In methanol Product distribution;

: 18826-95-4, 107-88-0
1.3-butanediol

: 14760-11-3
2,2-dimethylpropane-1,3-diol cyclic dimethylsilyl ether

A: 14903-76-5
2,2,4-Trimethyl-1,3-dioxa-2-silacyclohexane

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

Conditions

Conditions	Yield
In 1,4-dioxane at 20℃;	A 43 % Chromat. B n/a

...Expand

: 14760-11-3
2,2-dimethylpropane-1,3-diol cyclic dimethylsilyl ether

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

Conditions

Conditions	Yield
With fluorosulphonic acid at -70℃; Product distribution;

: 90106-98-2
Bromomethyl-dimethyl-(2-methyl-allyloxy)-silane

A: 2938-98-9
2-methyl-1,4-butandiol

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

Conditions

Conditions	Yield
With dihydrogen peroxide; tri-n-butyl-tin hydride; 2,2'-azobis(isobutyronitrile) 1.) benzene, reflux, 1-2 h; 2.) MeOH, THF, Na2CO3, reflux 5 h; Yield given. Multistep reaction. Yields of byproduct given;

: 80317-87-9
5-phenyl-8,8-dimethyl-1,4,6,10-tetraoxa-5-phosphaspiro<4,5>decane

A: 7671-08-1
mono-(2-hydroxyethyl) phenylphosphonate

B: 2-hydroxyethyl-(2,2-dimethyl-3-hydroxypropyl) phenylphosphonate

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

Conditions

Conditions	Yield
oxonium In water at 25℃; Rate constant; Mechanism; Thermodynamic data; other cond., other catalysts, various pH values;

...Expand

: 84566-29-0
2,5,5-trimethyl-2-isopropoxy-2-sila-1,3-dioxacyclohexane

A: 373-74-0
methyltrifluorosilane

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

C: 67-63-0
isopropyl alcohol

Conditions

Conditions	Yield
With fluorosulphonic acid at -70℃; Product distribution;

...Expand

: 66909-11-3
1-(2,2-dimethyl-3-hydroxypropoxy)-2,4,6-trinitrobenzene

A: 3324-58-1
sodium picrate

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

Conditions

Conditions	Yield
With sodium hydroxide In water at 25℃; Rate constant; different concentrations of very dilute NaOH;

: 79309-08-3
1-(2,2-dimethyl-3-hydroxypropoxy)-2,4-dinitronaphthalene

A: 887-79-6
2,4-dinitro-[1]naphthol; sodium-(2.4-dinitro-naphtholate-(1))

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

Conditions

Conditions	Yield
With sodium hydroxide In water at 25℃; Rate constant; different concentations of NaOH;

: 2-isopropoxy-4,4-dimethyl-[1,2]oxaborolane

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

Conditions

Conditions	Yield
With sodium hydroxide; dihydrogen peroxide In water at 20℃; for 2h; Oxidation;

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

: 4090-60-2
5,5-dimethyl-1,3-dioxaphosphorinan-2-oxide

Conditions

Conditions	Yield
With phosphonic Acid In toluene for 18h; Dean-Stark; Reflux;	100%
With water; phosphorus trichloride In toluene at 35 - 110℃;	99%
With water; phosphorus trichloride In toluene at 40 - 120℃; for 3.5h;	80.4%

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

: 98-59-9
p-toluenesulfonyl chloride

: 22308-12-9
1,3-bis((p-toluenesulfonyl)oxy)-2,2-dimethylpropane

Conditions

Conditions	Yield
With pyridine at 4℃;	100%
With pyridine	99%
In pyridine	96%

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

: 98-80-6
phenylboronic acid

: 5123-13-7
5,5-dimethyl-2-phenyl-1,3,2-dioxaborinane

Conditions

Conditions	Yield
With magnesium sulfate In diethyl ether at 25℃; for 20h; Inert atmosphere;	100%
In tetrahydrofuran for 0.666667h; Inert atmosphere; Dean-Stark; Reflux;	100%
With magnesium sulfate In diethyl ether at 20℃; for 20h;	100%

: 29943-42-8
Tetrahydro-4H-pyran-4-one

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

: 131067-46-4
3,3-Dimethyl-1,5,9-trioxa-spiro[5.5]undecane

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In benzene for 1h; Heating;	100%
With hydrogen cation In benzene

: 85565-93-1
2-bromo-3,5-dimethoxy-benzaldehyde

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

: 134276-83-8
2-(2-bromo-3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-dioxane

Conditions

Conditions	Yield
	100%

: 70556-68-2
cis-2-hydroxy-1,5,5-trimethylspiro<5.5>undecan-9-one

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

: (7RS,8SR)-8-hydroxy-7,11,11-trimethylspiro<5.5>undecan-3-one (2,2-dimethylpropylidene) acetal

Conditions

Conditions	Yield
With toluene-4-sulfonic acid for 2h; Heating;	100%

: 1692-15-5
4-pyridylboronic acid

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

: 869901-52-0
4-(5,5-dimethyl-1,3,2-dioxaborinane-2-yl)pyridine

Conditions

Conditions	Yield
With 4 A molecular sieve In 1,4-dioxane for 12h; Heating;	100%
In toluene for 3h; Reflux;	90%
In toluene at 130℃; for 12h; Inert atmosphere;	84%

: 162607-17-2
(5-bromothiophene-2-yl)boronic acid

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

: 2,2-dimethylpropane-1,3-diyl [5-bromo-thiophen-2-yl] boronate

Conditions

Conditions	Yield
In toluene for 1h; Heating;	100%

: 3-bromo-2-methoxy-5-methyl phenylboronic acid

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

: 884010-21-3
2,2-dimethylpropane-1,3-diyl [3-bromo-2-methoxy-5-methylphenyl] boronate

Conditions

Conditions	Yield
In toluene for 1h; Heating;	100%

: 5-bromobenzo[b]thiophene-2-boronic acid

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

: 2,2-dimethylpropane-1,3-diyl (5-bromo-benzo[b]thiophen-2-yl) boronate

Conditions

Conditions	Yield
In toluene for 1h; Heating;	100%

: (4-bromonaphthalene-1-yl)boronic acid

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

: 884010-18-8
2,2-dimethylpropane-1,3-diyl [4-bromo-naphthalenyl] boronate

Conditions

Conditions	Yield
In toluene for 1h; Heating;	100%

: C13H11BBrClO3

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

: 884010-19-9
2,2-dimethylpropane-1,3-diyl [4-(3-bromobenzyloxy)-3-chlorophenyl] boronate

Conditions

Conditions	Yield
In toluene for 1h; Heating;	100%

: 5467-74-3
4-Bromophenylboronic acid

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

: 183677-71-6
2-(4-bromophenyl)-5,5-dimethyl-1,3,2-dioxaborinane

Conditions

Conditions	Yield
In toluene for 1h; Heating;	100%
With magnesium sulfate In diethyl ether at 20℃; for 20h;	100%
With magnesium sulfate In dichloromethane Inert atmosphere;	99%

: 89694-45-1
5-bromo-2-methoxyphenylboronic acid

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

: 884010-20-2
2,2-dimethylpropane-1,3-diyl [5-bromo-2-methoxyphenyl] boronate

Conditions

Conditions	Yield
In toluene for 1h; Heating;	100%

: 89598-96-9
(3-bromophenyl)boronic acid

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

: 635305-38-3
2,2-dimethylpropane-1,3-diyl [3-bromophenyl] boronate

Conditions

Conditions	Yield
In toluene for 1h; Heating;	100%
In tetrahydrofuran for 0.666667h; Reflux; Dean-Stark;	93%
In toluene at 20℃; for 2h;	86%
In diethyl ether
In tetrahydrofuran for 0.666667h; Reflux; Dean-Stark;

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

: 244205-40-1
(2-bromophenyl)boronic acid

: 884010-16-6
2,2-dimethylpropane-1,3-diyl [2-bromophenyl] boronate

Conditions

Conditions	Yield
In toluene for 1h; Heating;	100%
In dichloromethane at 20℃; for 3.5h;	100%
In benzene Reflux;
In diethyl ether at 20℃; Inert atmosphere; Molecular sieve;

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

: 480996-05-2
{4'‐bromo‐[1,1'‐biphenyl]‐4‐yl}boronic acid

: 884010-17-7
2,2-dimethylpropane-1,3-diyl [4'-bromo-biphenyl-4-yl] boronate

Conditions

Conditions	Yield
In toluene for 1h; Heating;	100%

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

: 475102-13-7
2-borono-5-bromo-1H-indole-1-carboxylic acid-1-(1,1-dimethylethyl) ester

: 2,2-dimethylpropane-1,3-diyl (5-bromo-1-tert-butoxycarbonyl-indol-2-yl) boronate

Conditions

Conditions	Yield
In toluene for 1h; Heating;	100%
Esterification;

Neopentyl glycol Chemical Properties

IUPAC Name: 2,2-Dimethylpropane-1,3-diol
Molecular Formula: C₅H₁₂O₂
Molecular Weight: 104.15 g/mol
EINECS: 204-781-0
Density: 1.06 g/cm³
Melting Point: 124 °C
Boiling Point: 210 °C
Flash Point: 107 °C
Water Solubility: 830 g/L (20 °C)
Sensitive: hygroscopic
Appearance:White flake and molten form at 150 °C
Index of Refraction: 1.445
Molar Refractivity: 28.24 cm³
Molar Volume: 106.1 cm³
Surface Tension: 35.8 dyne/cm
H-Bond Donor: 2
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Exact Mass: 104.08373
MonoIsotopic Mass: 104.08373
Topological Polar Surface Area: 40.5
Heavy Atom Count: 7
Canonical SMILES: CC(C)(CO)CO
InChI: InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3
InChIKey: SLCVBVWXLSEKPL-UHFFFAOYSA-NProduct Categories: Intermediates of Dyes and Pigments;Organics
Molecular Structure of Neopentyl glycol (CAS NO.126-30-7):
:

Neopentyl glycol Uses

Neopentyl glycol (CAS NO.126-30-7) is used in the sythesis of polyesters, paints, lubricants, and plasticizers. When used in the manufacture of polyesters, it enhances the product's stability toward heat, light, and water.

Neopentyl glycol Production

Neopentyl glycol is synthesized industrially by the aldol reaction of formaldehyde and isobutyraldehyde.

Neopentyl glycol Toxicity Data With Reference

orl-rat LDLo:3200 mg/kg

KODAK* Kodak Company Reports. (343 State St., Rochester, NY 14650)

Neopentyl glycol Consensus Reports

Reported in EPA TSCA Inventory.

Neopentyl glycol Safety Profile

Hazard Codes: Irritant Xi
Risk Statements: 36/37/38-36
R36/37/38:Irritating to eyes, respiratory system and skin.
R36:Irritating to eyes.
Safety Statements: 26-36-39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S39:Wear eye / face protection.
WGK Germany: 1
RTECS: TY5775000
F: 3
Moderately toxic by ingestion. Used in polyester manufacture. An insect repellent. Combustible when exposed to heat or flame; can react with oxidizing materials. When heated to decomposition it emits acrid smoke and irritating fumes. See also GLYCOLS.

Neopentyl glycol Specification

Neopentyl glycol (CAS NO.126-30-7) is also named as 1,3-Propanediol, 2,2-dimethyl- ; 2,2-Dimethyl-1,3 propanediol ; 2,2-Dimethyl-1,3-propanediol ; 2,2-Dimethyltrimethylene glycol ; 4-01-00-02551 (Beilstein Handbook Reference) ; AI3-05739 ; BRN 0605291 ; CCRIS 3273 ; Dimethylolpropane ; Dimethyltrimethylene glycol ; Hydroxypivalyl alcohol ; NPG
NSC 55836 ; Neol ; Neopentanediol ; Neopentylene glycol . Neopentyl glycol (CAS NO.126-30-7) is white crystalline solid. It is stable and incompatible with strong oxidizing agents, acetic anhydride, acid chlorides, moisture. It is combustible.
It can emit toxic fumes under fire condition. Neopentyl glycol may generate toxic gases in combination of with alkali metals, nitrides, and strong reducing agents. Reacts with inorganic acids and carboxylic acids to form esters plus water. Converted to aldehydes or acids by oxidizing agents. May initiate the polymerization of isocyanates and epoxides. It may be harmful by ingestion or skin absorption. Causes eye and skin irritation. Material is irritating to mucous membrane and upper respiratory tract.

Product Name

2,2-Dimethyl-1,3-propanediol

Synthetic route

Neopentyl glycol Chemical Properties

Neopentyl glycol Uses

Neopentyl glycol Production

Neopentyl glycol Toxicity Data With Reference

Neopentyl glycol Consensus Reports

Neopentyl glycol Safety Profile

Neopentyl glycol Specification

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