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Neopentyl glycol
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  • Name Neopentyl glycol
  • EINECS204-781-0
  • CAS No. 126-30-7
  • Density0.981 g/cm3
  • PSA40.46000
  • LogP-0.00280
  • Solubility830 g/L (20 °C) in water
  • Melting Point126-128°C
  • FormulaC5H12O2
  • Boiling Point209.8 °C at 760 mmHg
  • Molecular Weight104.149
  • Flash Point107.2 °C
  • Transport InformationN/A
  • Appearancewhite crystalline solid
  • Safety26-36-39
  • Risk Codes36/37/38-36
  • Molecular Structure
    Molecular Structure of 126-30-7 (2,2-Dimethyl-1,3-propanediol)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi
  • Article Data120

Neopentyl glycol Synthetic route

50-00-0

formaldehyd

78-84-2

isobutyraldehyde

126-30-7

2,2-Dimethyl-1,3-propanediol

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With lithium aluminium tetrahydride In tetrahydrofuran90%
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

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

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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With potassium carbonate; isobutyraldehyde

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

1.    

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: IrritantXi
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.

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