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Delmopinol
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Name

Delmopinol

 EINECS N/A
CAS No. 79874-76-3 Density 0.924 g/cm3
PSA 32.70000 LogP 3.00410
Solubility N/A Melting Point N/A
Formula C16H33NO2 Boiling Point 374.576 °C at 760 mmHg
Molecular Weight 271.444 Flash Point 180.338 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 79874-76-3 (Delmopinol) Hazard Symbols N/A
Synonyms

2-[3-(4-Propylheptyl)morpholin-4-yl]ethanol;Decapinol;(±)-3-(4-Propylheptyl)-4-morpholineethanol;M 1650;(RS)-2-(3-(4-Propylheptyl)morpholino)ethanol;Decapinolum;

Article Data 7

Delmopinol Synthetic route

methanesulfonic acid 1-[2-(2,2-dimethyl-oxazolidin-3-yl)-ethoxymethyl]-5-propyl-octyl ester

79874-76-3

3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine

Conditions
ConditionsYield
Stage #1: methanesulfonic acid 1-[2-(2,2-dimethyl-oxazolidin-3-yl)-ethoxymethyl]-5-propyl-octyl ester With water at 95℃; for 17h;
Stage #2: With sulfuric acid; water In toluene pH=1;
Stage #3: With sodium hydroxide; water at 60℃; for 0.166667h; pH=14; Product distribution / selectivity;		89%
79874-63-8

3-(4-propyl-heptyl)morpholine

107-07-3

2-chloro-ethanol

79874-76-3

3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine

Conditions
ConditionsYield
Stage #1: 3-(4-propyl-heptyl)morpholine; 2-chloro-ethanol With potassium iodide In ethanol for 5h; Reflux;
Stage #2: With potassium hydroxide In ethanol for 11h; Reflux;		70.7%

methanesulfonic acid 1-[2-(2-ethyl-oxazolidin-3-yl)-ethoxymethyl]-5-propyl-octyl ester

79874-76-3

3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine

Conditions
ConditionsYield
With water at 95℃; for 17h; Product distribution / selectivity;70%
79874-63-8

3-(4-propyl-heptyl)morpholine

594-01-4

1-chloroethanol

79874-76-3

3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine

Conditions
ConditionsYield
With potassium hydroxide; potassium iodide In ethanol; water

C10H21BrMg

937717-10-7

oxazolidin[2,3-c]morpholine

79874-76-3

3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine

Conditions
ConditionsYield
Stage #1: C10H21BrMg; oxazolidin[2,3-c]morpholine In tetrahydrofuran; toluene at 20℃; for 0.5h;
Stage #2: With ammonium chloride In tetrahydrofuran; water; toluene at 40℃;

1-chloro-4-propylhept-3-ene

79874-76-3

3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: ethyl bromide; magnesium / tetrahydrofuran / 3 h / 45 °C / Reflux
1.2: 1.5 h / 20 - 25 °C
2.1: 5%-palladium/activated carbon; hydrogen / methanol / 40 °C / 3750.38 Torr
View Scheme
Multi-step reaction with 2 steps
1.1: lithium hydride / tetrahydrofuran / 20 °C / Reflux
1.2: 20 °C / Reflux
2.1: hydrogen; 5%-palladium/activated carbon / methanol / 30 °C / 2250.23 Torr
View Scheme

2-(3-(4-propylhept-3-en-1-yl)morpholino)ethan-1-ol

79874-76-3

3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine

Conditions
ConditionsYield
With 5%-palladium/activated carbon; hydrogen In methanol at 40℃; under 3750.38 Torr;323 g
937717-10-7

oxazolidin[2,3-c]morpholine

1-chloro-4-propylheptane

79874-76-3

3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine

Conditions
ConditionsYield
Stage #1: 1-chloro-4-propylheptane With ethyl bromide; magnesium In tetrahydrofuran at 60 - 65℃; for 3.5h;
Stage #2: oxazolidin[2,3-c]morpholine In tetrahydrofuran; toluene at 0 - 5℃;		79.2 g
57583-50-3

4-cyclopropylheptan-4-ol

79874-76-3

3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: hydrogenchloride / water / 10 h / 30 - 40 °C / Large scale
2.1: hydrogen; platinum on carbon / methanol / 30 °C / 2250.23 Torr
3.1: ethyl bromide; magnesium / tetrahydrofuran / 3.5 h / 60 - 65 °C
3.2: 0 - 5 °C
View Scheme
Multi-step reaction with 3 steps
1.1: hydrogenchloride / water / 10 h / 20 - 40 °C / Large scale
2.1: ethyl bromide; magnesium / tetrahydrofuran / 3 h / 45 °C / Reflux
2.2: 1.5 h / 20 - 25 °C
3.1: 5%-palladium/activated carbon; hydrogen / methanol / 40 °C / 3750.38 Torr
View Scheme
Multi-step reaction with 3 steps
1.1: hydrogenchloride / water / 10 h / 20 - 40 °C / Large scale
2.1: lithium hydride / tetrahydrofuran / 20 °C / Reflux
2.2: 20 °C / Reflux
3.1: hydrogen; 5%-palladium/activated carbon / methanol / 30 °C / 2250.23 Torr
View Scheme
41036-01-5

4-(2-hydroxyethyl)morpholin-3-one

79874-76-3

3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: lithium hydride / tetrahydrofuran / 20 °C / Reflux
1.2: 20 °C / Reflux
2.1: hydrogen; 5%-palladium/activated carbon / methanol / 30 °C / 2250.23 Torr
View Scheme

Delmopinol Specification

The Delmopinol, with the CAS registry number 79874-76-3, is also known as (RS)-2-(3-(4-Propylheptyl)morpholino)ethanol. This chemical's molecular formula is C16H33NO2 and molecular weight is 271.44. What's more, its systematic name is 2-[3-(4-Propylheptyl)-4-morpholinyl]ethanol. Its classification codes are: (1)Cosmetics; (2)Mouthwashes; (3)Surface-active agents.

Physical properties of Delmopinol are: (1)ACD/LogP: 3.888; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.69; (4)ACD/LogD (pH 7.4): 3.81; (5)ACD/BCF (pH 5.5): 33.77; (6)ACD/BCF (pH 7.4): 446.77; (7)ACD/KOC (pH 5.5): 197.57; (8)ACD/KOC (pH 7.4): 2614.17; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 32.7 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 80.828 cm3; (15)Molar Volume: 293.64 cm3; (16)Polarizability: 32.043×10-24cm3; (17)Surface Tension: 32.48 dyne/cm; (18)Density: 0.924 g/cm3; (19)Flash Point: 180.338 °C; (20)Enthalpy of Vaporization: 71.961 kJ/mol; (21)Boiling Point: 374.576 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OCCN1C(COCC1)CCCC(CCC)CCC
(2)Std. InChI: InChI=1S/C16H33NO2/c1-3-6-15(7-4-2)8-5-9-16-14-19-13-11-17(16)10-12-18/h15-16,18H,3-14H2,1-2H3
(3)Std. InChIKey: QSFOWAYMMZCQNF-UHFFFAOYSA-N 

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