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1,3-Propanediol,2-ethyl-2-methyl-

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Name

1,3-Propanediol,2-ethyl-2-methyl-

EINECS 201-062-3
CAS No. 77-84-9 Density 0.963 g/cm3
PSA 40.46000 LogP 0.38730
Solubility almost transparency Melting Point 43 ºC
Formula C6H14O2 Boiling Point 225.8 °C at 760 mmHg
Molecular Weight 118.176 Flash Point 96.1 °C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 77-84-9 (2-ETHYL-2-METHYL-1,3-PROPANEDIOL) Hazard Symbols N/A
Synonyms

2-Methyl-2-ethyl-1,3-propanediol;

Article Data 14

1,3-Propanediol,2-ethyl-2-methyl- Synthetic route

2049-70-9

diethyl 2-ethyl-2-methylmalonate

77-84-9

2-ethyl-2-methyl-1,3-propanediol

Conditions
ConditionsYield
With lithium aluminium tetrahydride In diethyl ether at 20℃; for 4h;94%
With lithium aluminium tetrahydride; diethyl ether
With lithium aluminium tetrahydride In diethyl ether for 3h; Heating;
123-91-1

1,4-dioxane

922-63-4

ethylacrolein

A

137-32-6

(+/-)-2-methyl-1-butanol

B

77-84-9

2-ethyl-2-methyl-1,3-propanediol

Conditions
ConditionsYield
With formaldehyd; hydroquinoneA 61.5%
B n/a
1629-58-9

4-penten-3-one

A

6032-29-7

(+/-)-2-pentanol

B

77-84-9

2-ethyl-2-methyl-1,3-propanediol

Conditions
ConditionsYield
With formaldehyd; hydroquinone In 1,4-dioxane; ethanolA 57.5%
B n/a
123-91-1

1,4-dioxane

922-63-4

ethylacrolein

A

6032-29-7

(+/-)-2-pentanol

B

77-84-9

2-ethyl-2-methyl-1,3-propanediol

Conditions
ConditionsYield
With formaldehyd; hydroquinoneA 55.9%
B n/a
1629-58-9

4-penten-3-one

A

137-32-6

(+/-)-2-methyl-1-butanol

B

77-84-9

2-ethyl-2-methyl-1,3-propanediol

Conditions
ConditionsYield
With sodium hydroxide; formaldehyd; hydroquinone In 1,4-dioxane; ethanolA 55.7%
B n/a
50-00-0

formaldehyd

96-17-3, 57456-98-1

2-Methylbutyraldehyde

77-84-9

2-ethyl-2-methyl-1,3-propanediol

Conditions
ConditionsYield
With potassium carbonate
With potassium hydroxide; water
1112-47-6

2-(hydroxymethyl)-2-methylbutanal

77-84-9

2-ethyl-2-methyl-1,3-propanediol

Conditions
ConditionsYield
With potassium hydroxide
96-17-3, 57456-98-1

2-Methylbutyraldehyde

77-84-9

2-ethyl-2-methyl-1,3-propanediol

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: K2CO3
2: alcoholic KOH-solution
View Scheme
Na2SO4·10H2O

Na2SO4·10H2O

2049-70-9

diethyl 2-ethyl-2-methylmalonate

77-84-9

2-ethyl-2-methyl-1,3-propanediol

Conditions
ConditionsYield
In diethyl ether
1445-45-0

Trimethyl orthoacetate

77-84-9

2-ethyl-2-methyl-1,3-propanediol

656241-03-1

2-acetoxymethyl-2-methylbutanol

Conditions
ConditionsYield
With toluene-4-sulfonic acid In dichloromethane at 20℃; for 1h;91%

1,3-Propanediol,2-ethyl-2-methyl- Specification

The 1,3-Propanediol,2-ethyl-2-methyl-, with the CAS registry number 77-84-9, is also known as 2-Methyl-2-ethyl-1,3-propanediol. Its EINECS registry number is 201-062-3. This chemical's molecular formula is C6H14O2 and molecular weight is 118.1742. What's more, both its IUPAC name and systematic name are the same which is 2-Ethyl-2-methylpropane-1,3-diol.

Physical properties about 1,3-Propanediol,2-ethyl-2-methyl- are: (1)ACD/LogP: 0.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.19; (4)ACD/LogD (pH 7.4): 0.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30.17; (8)ACD/KOC (pH 7.4): 30.17; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.448; (14)Molar Refractivity: 32.88 cm3; (15)Molar Volume: 122.6 cm3; (16)Polarizability: 13.03×10-24 cm3; (17)Surface Tension: 35.5 dyne/cm; (18)Density: 0.963 g/cm3; (19)Flash Point: 96.1 °C; (20)Enthalpy of Vaporization: 53.75 kJ/mol; (21)Boiling Point: 225.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0168 mmHg at 25 °C.

Use of 1,3-Propanediol,2-ethyl-2-methyl-: it is used to produce other chemicals. For example, it is used to produce 2-Phenyl-5-methyl-5-ethyl-1,3-dioxanium hexachloroantimonate. The reaction occurs with reagent SbCl5 and solvent CH2Cl2. This reaction will occur at the condition of heating for 3 mins. The yield is 40%.

1,3-Propanediol,2-ethyl-2-methyl- is used to produce 2-Phenyl-5-methyl-5-ethyl-1,3-dioxanium hexachloroantimonate

When you are dealing with this chemical, you should be very careful. You must avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
(1) SMILES: OCC(C)(CC)CO
(2) InChI: InChI=1/C6H14O2/c1-3-6(2,4-7)5-8/h7-8H,3-5H2,1-2H3
(3) InChIKey: VNAWKNVDKFZFSU-UHFFFAOYAD

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