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2-Methyl-2-propyl-1,3-propanediol

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Name

2-Methyl-2-propyl-1,3-propanediol

EINECS 201-099-5
CAS No. 78-26-2 Density 0.95 g/cm3
PSA 40.46000 LogP 0.77740
Solubility N/A Melting Point 57-59 °C(lit.)
Formula C7H16O2 Boiling Point 234 °C at 760 mmHg
Molecular Weight 132.203 Flash Point 100.5 °C
Transport Information N/A Appearance white crystalline solid
Safety 22-24/25-39-26 Risk Codes 36-22
Molecular Structure Molecular Structure of 78-26-2 (2-Methyl-2-propyl-1,3-propanediol) Hazard Symbols HarmfulXn
Synonyms

AI3-24844;NSC 26233;2-Methyl-2-propyl-1,3-propanediol;

Article Data 7

2-Methyl-2-propyl-1,3-propanediol Synthetic route

7148-50-7

5-Methyl-5-n-propyl-1,3-dioxan-2-one

A

67-56-1

methanol

B

78-26-2

2-methyl-2-propyl-1,3-propanediol

Conditions
ConditionsYield
With (bis[(2-diisopropylphosphino)ethyl]amine)Mn(CO)2Br; hydrogen; sodium t-butanolate In tetrahydrofuran at 120℃; under 22502.3 Torr; for 26h; Schlenk technique; Glovebox; Autoclave;A 94%
B 98%
50-00-0

formaldehyd

123-15-9

2-methylvaleraldehyde

78-26-2

2-methyl-2-propyl-1,3-propanediol

Conditions
ConditionsYield
With potassium hydroxide; water
55898-43-6

methylpropylpropanedioic acid diethyl ester

78-26-2

2-methyl-2-propyl-1,3-propanediol

Conditions
ConditionsYield
With lithium aluminium tetrahydride; diethyl ether
Stage #1: methylpropylpropanedioic acid diethyl ester With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; for 2h;
Stage #2: With water In tetrahydrofuran
57-53-4

meprobamate

78-26-2

2-methyl-2-propyl-1,3-propanediol

Conditions
ConditionsYield
With hydrogenchloride determination of concentration by ammonia selective electrodes;
50-00-0

formaldehyd

123-15-9

2-methylvaleraldehyde

KOH-solution

KOH-solution

78-26-2

2-methyl-2-propyl-1,3-propanediol

78-26-2

2-methyl-2-propyl-1,3-propanediol

124-07-2

Octanoic acid

Octanoic acid 2-methyl-2-octanoyloxymethyl-pentyl ester

Conditions
ConditionsYield
With pyridine; <(chlorosulfinyloxy)methylene>dimethylammonium chloride In dichloromethane at 20℃; for 6h;98%
With toluene-4-sulfonic acid Heating; Yield given;
149-57-5

2-Ethylhexanoic acid

78-26-2

2-methyl-2-propyl-1,3-propanediol

2-methyl-2-propyl-1,3-propane-diol bis(2-ethylhexanoate)

Conditions
ConditionsYield
With pyridine; <(chlorosulfinyloxy)methylene>dimethylammonium chloride In dichloromethane at 20℃; for 6h;98%
143-07-7

lauric acid

78-26-2

2-methyl-2-propyl-1,3-propanediol

Dodecanoic acid 2-dodecanoyloxymethyl-2-methyl-pentyl ester

Conditions
ConditionsYield
With pyridine; <(chlorosulfinyloxy)methylene>dimethylammonium chloride In dichloromethane at 20℃; for 6h;97%
With toluene-4-sulfonic acid Heating; Yield given;
78-26-2

2-methyl-2-propyl-1,3-propanediol

334-48-5

1-decanoic acid

Decanoic acid 2-decanoyloxymethyl-2-methyl-pentyl ester

Conditions
ConditionsYield
With pyridine; <(chlorosulfinyloxy)methylene>dimethylammonium chloride In dichloromethane at 20℃; for 6h;96%
With toluene-4-sulfonic acid Heating; Yield given;
78-26-2

2-methyl-2-propyl-1,3-propanediol

142-62-1

hexanoic acid

Hexanoic acid 2-hexanoyloxymethyl-2-methyl-pentyl ester

Conditions
ConditionsYield
With pyridine; <(chlorosulfinyloxy)methylene>dimethylammonium chloride In dichloromethane at 20℃; for 6h;96%
With toluene-4-sulfonic acid Heating; Yield given;

2-Methyl-2-propyl-1,3-propanediol Specification

The 2-Methyl-2-propyl-1,3-propanediol, with the CAS registry number 78-26-2,is also known as 2,2-Bis(hydroxymethyl)pentane. It belongs to the product categories of Chemical Synthesis;Organic Building Blocks;Oxygen Compounds. This chemical's molecular formula is C7H16O2 and molecular weight is 132.20. Its EINECS number is 201-099-5.What's more,Its systematic name is 2-Methyl-2-propylpropane-1,3-diol.It is a Whgite Crystalline Solid which is intermediate in the synthesis of Carisoprodol.And it should be stored in the refrigerator.

Physical properties about 2-Methyl-2-propyl-1,3-propanediol are:
(1)ACD/LogP:  0.69; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  0.69; (4)ACD/LogD (pH 7.4):  0.69; (5)ACD/BCF (pH 5.5):  1.97; (6)ACD/BCF (pH 7.4):  1.9; (7)ACD/KOC (pH 5.5):  56.57; (8)ACD/KOC (pH 7.4):  56.57; (9)#H bond acceptors:  2; (10)#H bond donors:  2; (11)#Freely Rotating Bonds:  6; (12)Index of Refraction:  1.452; (13)Molar Refractivity:  37.514 cm3; (14)Molar Volume:  139.143 cm3; (15)Surface Tension:  35.3170013427734 dyne/cm; (16)Density:  0.95 g/cm3; (17)Flash Point:  100.53 °C; (18)Enthalpy of Vaporization:  54.717 kJ/mol; (19)Boiling Point:  233.999 °C at 760 mmHg; (20)Vapour Pressure:  0.00999999977648258 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:OCC(C)(CCC)CO;
(2)Std. InChI:InChI=1S/C7H16O2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3;
(3)Std. InChIKey:JVZZUPJFERSVRN-UHFFFAOYSA-N.

Safety Information of 2-Methyl-2-propyl-1,3-propanediol:
The 2-Methyl-2-propyl-1,3-propanediol is harmful if swallowed and irritating to the eyes.When you use it ,wear eye/face protection ,do not breathe dust,and avoid contact with skin and eyes.In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

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