1,3-Propanediol,2-(hydroxymethyl)-2-propyl- supplier

Name
butylidynetrimethanol
EINECS 231-065-5
CAS No. 7426-71-3
Article Data10
CAS DataBase
Density 1.084 g/cm³
Solubility
Melting Point
Formula C₇H₁₆O₃
Boiling Point 306.8 °C at 760 mmHg
Molecular Weight 148.202
Flash Point 151.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Butylidynetrimethanol;
PSA 60.69000
LogP -0.25020

Synthetic route

: 50-00-0
formaldehyd

: 110-62-3
pentanal

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

Conditions

Conditions	Yield
With sodium hydroxide In acetonitrile at 60 - 80℃; for 1h;	52%
With potassium hydroxide In ethanol; water at 50℃; Cooling with ice;	10%
(i) NaOH, (ii) nBuOH, (heating); Multistep reaction;
With sodium hydroxide In acetonitrile
With sodium hydroxide In acetonitrile at 20 - 80℃; for 0.833333h; Inert atmosphere;	6.6 g

: 50-00-0
formaldehyd

: 142-96-1
dibutyl ether

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

Conditions

Conditions	Yield
Irradiation.mit UV-Licht;

: 50-00-0
formaldehyd

: 142-96-1
dibutyl ether

A: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

B: 2612-28-4
2-propyl-propane-1,3-diol

Conditions

Conditions	Yield
Irradiation.mit UV-Licht;
anschliessend Betrahlen der Reaktionsloesung mit UV;

...Expand

: 14274-62-5
2-n-propyl-2-hydroxymethyl-propan-1,3-diol triacetate

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

Conditions

Conditions	Yield
With sodium In methanol

: C7H13O3(3-)*Sb(3+)

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

Conditions

Conditions	Yield
With water-d2 In dimethylsulfoxide-d6 Glovebox;

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: antimony(III) tert-butoxide

: C7H13O3(3-)*Sb(3+)

Conditions

Conditions	Yield
In tetrahydrofuran at 22℃; Inert atmosphere; Sealed tube;	70.4%

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: 107829-94-7
3-hydroxymethyl-3-n-propyl oxetane

Conditions

Conditions	Yield
With potassium carbonate; Diethyl carbonate at 125℃; for 3h;	38%
With potassium carbonate; Diethyl carbonate at 125℃; for 6h; Inert atmosphere;	3.7 g

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: 56823-74-6
methyl 5-t-butyl-2,3-dimethyl-4-hydroxyphenylacetate

: 56823-89-3
(5-tert-Butyl-4-hydroxy-2,3-dimethyl-phenyl)-acetic acid 2,2-bis-[2-(5-tert-butyl-4-hydroxy-2,3-dimethyl-phenyl)-acetoxymethyl]-pentyl ester

Conditions

Conditions	Yield
With lithium hydride

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: 13722-71-9
1-chloro-2,2-bis-chloromethyl-pentane

Conditions

Conditions	Yield
With pyridine; thionyl chloride

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: 18644-16-1
4-n-propyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: 67-64-1
acetone

: 109383-31-5
5-hydroxymethyl-2,2-dimethyl-5-propyl-1,3-dioxane

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: 676447-84-0
2,2-dimethyl-5-propyl-1,3-dioxan-5-ylmethyl N,N,N',N'-tetraethylphosphorodiamidite

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 2 h / 90 - 100 °C View Scheme

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: 676447-87-3
O-(2,2-dimethyl-5-propyl-1,3-dioxan-5-ylmethyl) N,N,N',N'-tetraethylphosphorodiamidothioate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 2 h / 90 - 100 °C 2: 64 percent / sulfur View Scheme

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: 676447-90-8
O-(2,2-dimethyl-5-propyl-1,3-dioxan-5-ylmethyl) N,N,N',N'-tetraethylphosphorodiamidoselenoate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 2 h / 90 - 100 °C 2: 72 percent / selenium View Scheme

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: O-[2,2-bis(myristoyloxymethyl)pentyl] N,N,N',N'-tetraethylphosphorodiamidothioate

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 2 h / 90 - 100 °C 2: 64 percent / sulfur 3: ZnCl2 / 20 °C View Scheme

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: O-[2,2-bis(myristoyloxymethyl)pentyl] N,N,N',N'-tetraethylphosphorodiamidoselenoate

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 2 h / 90 - 100 °C 2: 72 percent / selenium 3: ZnCl2 / 20 °C View Scheme

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: O-[2,2-bis(stearoyloxymethyl)pentyl] N,N,N',N'-tetraethylphosphorodiamidothioate

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 2 h / 90 - 100 °C 2: 64 percent / sulfur 3: ZnCl2 / 20 °C View Scheme

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: O-[2,2-bis(stearoyloxymethyl)pentyl] N,N,N',N'-tetraethylphosphorodiamidoselenoate

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 2 h / 90 - 100 °C 2: 72 percent / selenium 3: ZnCl2 / 20 °C View Scheme

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: 124-63-0
methanesulfonyl chloride

: 2-hydroxymethyl-2-n-propylpropan-1,3-diol trimethanesulphonate

Conditions

Conditions	Yield
In pyridine; diethyl ether

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: 1401904-32-2
4-propyl-1-(3,5-difluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: Diethyl carbonate; potassium carbonate / 6 h / 125 °C / Inert atmosphere 2: dicyclohexyl-carbodiimide; dmap / dichloromethane / 3 h / 20 °C / Inert atmosphere 3: boron trifluoride diethyl etherate / dichloromethane / 24 h / -70 - 20 °C / Inert atmosphere View Scheme

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: 1401904-34-4
1-(4-(bromodifluoromethyl)-3,5-difluorophenyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: Diethyl carbonate; potassium carbonate / 6 h / 125 °C / Inert atmosphere 2.1: dicyclohexyl-carbodiimide; dmap / dichloromethane / 3 h / 20 °C / Inert atmosphere 3.1: boron trifluoride diethyl etherate / dichloromethane / 24 h / -70 - 20 °C / Inert atmosphere 4.1: n-butyllithium / tetrahydrofuran; hexane / 1 h / -70 °C / Inert atmosphere 4.2: 1 h / -70 °C / Inert atmosphere View Scheme

Yield

Multi-step reaction with 4 steps
1.1: Diethyl carbonate; potassium carbonate / 6 h / 125 °C / Inert atmosphere
2.1: dicyclohexyl-carbodiimide; dmap / dichloromethane / 3 h / 20 °C / Inert atmosphere
3.1: boron trifluoride diethyl etherate / dichloromethane / 24 h / -70 - 20 °C / Inert atmosphere
4.1: n-butyllithium / tetrahydrofuran; hexane / 1 h / -70 °C / Inert atmosphere
4.2: 1 h / -70 °C / Inert atmosphere
View Scheme

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: 1401904-29-7
1-(4-(difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluorophenyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: Diethyl carbonate; potassium carbonate / 6 h / 125 °C / Inert atmosphere 2.1: dicyclohexyl-carbodiimide; dmap / dichloromethane / 3 h / 20 °C / Inert atmosphere 3.1: boron trifluoride diethyl etherate / dichloromethane / 24 h / -70 - 20 °C / Inert atmosphere 4.1: n-butyllithium / tetrahydrofuran; hexane / 1 h / -70 °C / Inert atmosphere 4.2: 1 h / -70 °C / Inert atmosphere 5.1: potassium carbonate; tetrabutyl phosphonium bromide / n-heptane; water / 10 h / 82 - 85 °C / Inert atmosphere View Scheme

Yield

Multi-step reaction with 5 steps
1.1: Diethyl carbonate; potassium carbonate / 6 h / 125 °C / Inert atmosphere
2.1: dicyclohexyl-carbodiimide; dmap / dichloromethane / 3 h / 20 °C / Inert atmosphere
3.1: boron trifluoride diethyl etherate / dichloromethane / 24 h / -70 - 20 °C / Inert atmosphere
4.1: n-butyllithium / tetrahydrofuran; hexane / 1 h / -70 °C / Inert atmosphere
4.2: 1 h / -70 °C / Inert atmosphere
5.1: potassium carbonate; tetrabutyl phosphonium bromide / n-heptane; water / 10 h / 82 - 85 °C / Inert atmosphere
View Scheme

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: (3-propyloxetane-3-yl)methyl 4-((3,4,5-trifluorophenoxy)methyl)cyclohexanecarboxylate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: Diethyl carbonate; potassium carbonate / 6 h / 125 °C / Inert atmosphere 2: 1-(4'-(bromodifluoromethyl)-2,3',5'-trifluoro-[1,1'-biphenyl]-4-yl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane; dmap / dichloromethane / 20 h / 20 °C View Scheme

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: 4-propyl-1-(4-((3,4,5-trifluorophenoxy)methyl)cyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: Diethyl carbonate; potassium carbonate / 6 h / 125 °C / Inert atmosphere 2: 1-(4'-(bromodifluoromethyl)-2,3',5'-trifluoro-[1,1'-biphenyl]-4-yl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane; dmap / dichloromethane / 20 h / 20 °C 3: boron trifluoride diethyl etherate / dichloromethane / 15 h / -70 - 20 °C / Inert atmosphere View Scheme

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: 1-(3-propyloxetane-3-yl)methyl 4-(3,4,5-trifluorophenyl)cyclohexane-1,4-dicarboxylate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: Diethyl carbonate; potassium carbonate / 6 h / 125 °C / Inert atmosphere 2: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap / dichloromethane / 20 h / 20 °C / Inert atmosphere View Scheme

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: 3,4,5-trifluorophenyl 4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octane-1-yl)cyclohexanecarboxylate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: Diethyl carbonate; potassium carbonate / 6 h / 125 °C / Inert atmosphere 2: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap / dichloromethane / 20 h / 20 °C / Inert atmosphere 3: boron trifluoride diethyl etherate / dichloromethane / 22 h / -70 - 20 °C / Inert atmosphere View Scheme

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: 4-(3,4,5-trifluorophenyl)cyclohexanecarboxylate(3-propyloxetane-3-yl)methyl

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: Diethyl carbonate; potassium carbonate / 6 h / 125 °C / Inert atmosphere 2: pyridine / tetrahydrofuran / 20 h / 20 °C / Inert atmosphere View Scheme

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: 4-propyl-1-(4-(3,4,5-trifluorophenyl)cyclohexyl)-2,6,7-trioxabicyclo[2.2.2]octane

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: Diethyl carbonate; potassium carbonate / 6 h / 125 °C / Inert atmosphere 2: pyridine / tetrahydrofuran / 20 h / 20 °C / Inert atmosphere 3: boron trifluoride diethyl etherate / dichloromethane / 15 h / -70 - 20 °C / Inert atmosphere View Scheme

: 7426-71-3
2-(hydroxymethyl)-2-propylpropane-1,3-diol

: 1401904-30-0
3,5-difluorobenzoate(3-propyloxetane-3-yl)methyl

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: Diethyl carbonate; potassium carbonate / 6 h / 125 °C / Inert atmosphere 2: dicyclohexyl-carbodiimide; dmap / dichloromethane / 3 h / 20 °C / Inert atmosphere View Scheme

1,3-Propanediol,2-(hydroxymethyl)-2-propyl- Specification

The 1,3-Propanediol,2-(hydroxymethyl)-2-propyl-, with the CAS registry number 7426-71-3, is also known as Butylidynetrimethanol. Its EINECS registry number is 231-065-5. This chemical's molecular formula is C₇H₁₆O₃ and molecular weight is 148.2001. What's more, both its IUPAC name and systematic name are the same which is 2-(Hydroxymethyl)-2-propylpropane-1,3-diol.

Physical properties about 1,3-Propanediol,2-(hydroxymethyl)-2-propyl- are: (1)ACD/LogP: -0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.32; (4)ACD/LogD (pH 7.4): -0.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.92; (8)ACD/KOC (pH 7.4): 15.92; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 27.69 Å²; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 39.04 cm³; (15)Molar Volume: 136.6 cm³; (16)Polarizability: 15.48×10^-24 cm³; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.084 g/cm³; (19)Flash Point: 151.2 °C; (20)Enthalpy of Vaporization: 63.48 kJ/mol; (21)Boiling Point: 306.8 °C at 760 mmHg; (22)Vapour Pressure: 6.98E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OCC(CCC)(CO)CO
(2) InChI: InChI=1/C7H16O3/c1-2-3-7(4-8,5-9)6-10/h8-10H,2-6H2,1H3
(3) InChIKey: SZSSMFVYZRQGIM-UHFFFAOYAE

Product Name

butylidynetrimethanol

Synthetic route

1,3-Propanediol,2-(hydroxymethyl)-2-propyl- Specification

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