1,3-Butanediol,3-methyl- supplier

Name
3-METHYL-1,3-BUTANEDIOL
EINECS
CAS No. 2568-33-4
Article Data70
CAS DataBase
Density 0.981 g/cm³
Solubility 1g/L at 20℃
Melting Point 50.86°C (estimate)
Formula C₅H₁₂O₂
Boiling Point 201 °C at 760 mmHg
Molecular Weight 104.149
Flash Point 91.3 °C
Transport Information
Appearance Clear colorless liquid
Safety 23-24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1,1-Dimethyl-1,3-propanediol;1,3-Dihydroxy-3-methylbutane;2-Methyl-2,4-butanediol;3,3-Dimethyl-1,3-propanediol;3-Hydroxy-3-methylbutan-1-ol;3-Hydroxy-3-methylbutanol;3-Methyl-1,3-butanediol;3-Methyl-1,3-butyleneglycol;Isopentyl diol;Isoprene glycol;NSC 62084;
PSA 40.46000
LogP 0.13970

Synthetic route

: 32368-09-5
1,1-dimethyl-trimethylene carbonate

A: 67-56-1
methanol

B: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
With C23H21MnN2O3P(1+)*Br(1-); potassium tert-butylate; hydrogen In 1,4-dioxane at 140℃; under 37503.8 Torr; for 16h; Autoclave;	A 99 %Chromat. B 99%

: 32368-09-5
1,1-dimethyl-trimethylene carbonate

: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
With [carbonylchlorohydrido{bis[2-(diphenylphosphinomethyl)ethyl]amino}ethylamino] ruthenium(II); potassium tert-butylate; hydrogen In tetrahydrofuran at 140℃; under 38002.6 Torr; for 12h; Autoclave;	97%

: 3-{[tert-butyl(dimethyl)silyl]oxy}-3-methylbutan-1-ol

: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
With sodium tetrachloroaurate(III) dihydrate In methanol at 20℃; for 40h;	93%

: 590-90-9
1-Hydroxy-3-butanone

: 75-16-1
methylmagnesium bromide

: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
In tetrahydrofuran; diethyl ether at 0℃; for 1h; Grignard reaction;	64%

: 50-00-0
formaldehyd

: 115-11-7
isobutene

A: 16302-35-5
4-methyl-3,6-dihydro-2H-pyran

B: 2270-61-3
4-methyl-3,4-dihydro-2H-pyran

C: 2568-33-4
3-methyl-butane-1,3-diol

D: 96-39-9
methylcyclopentadiene

E: 219811-94-6
3,4,4-trimethylcyclohexene

F: 590-86-3
isovaleraldehyde

G: 78-79-5
isoprene

Conditions

Conditions	Yield
With niobium phosphate at 299.84℃; for 3.33333h; Temperature;	A n/a B n/a C n/a D n/a E n/a F n/a G 57%

...Expand

: 590-90-9
1-Hydroxy-3-butanone

CH3X (X=Br or I): CH3X (X=Br or I)

: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
With magnesium Grignard reaction;	50%

: 18267-36-2
ethyl 3-hydroxy-3-methylbutanoate

: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride	40%
With lithium aluminium tetrahydride In diethyl ether
With lithium aluminium tetrahydride

: 625-08-1
3-Hydroxy-3-methylbutyric acid

: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 3h;	39%

: 766-15-4
4,4-dimethyl-1,3-dioxane

: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
With methanol; sulfuric acid
With water; chlorine at 2 - 8℃;
With ion-exchange resin + form>; ethanethiol In 1,4-dioxane
With europium(III) hydroxide; water at 180℃; for 9h; Autoclave;
With ethanol; sulfuric acid bei Siedetemperatur;

: 56-23-5
tetrachloromethane

: 624-96-4
1,3-dichloro-3-methylbutane

: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
at 150℃;

: 917-64-6
methyl magnesium iodide

: 590-90-9
1-Hydroxy-3-butanone

: 2568-33-4
3-methyl-butane-1,3-diol

: 624-96-4
1,3-dichloro-3-methylbutane

: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
With potassium carbonate
With potassium carbonate
With sodium hydroxide at 150℃;

: 24443-15-0
1,3-dibromo-3-methylbutane

: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
With potassium carbonate

: 115-18-4
2-methyl-3-buten-2-ol

: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
With sulfuric acid at 25℃;

: 6149-45-7
methyl β-hydroxy-β-methylbutyrate

: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride; diethyl ether

: 5205-15-2
3-methylbutane-1,3-diyl diacetate

: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
With methanol; sodium methylate

: 50-00-0
formaldehyd

: 115-11-7
isobutene

A: 766-15-4
4,4-dimethyl-1,3-dioxane

B: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
With boron trifluoride
With water at 135℃; for 3h; Reagent/catalyst; Temperature; Autoclave;	A 23 %Chromat. B 70 %Chromat.

...Expand

: 763-32-6
2-methyl-1-buten-4-ol

: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
With sulfuric acid at 25℃; Rate constant; Thermodynamic data; effective energy of activation;
With sulfuric acid
With sodium hydroxide; sodium tetrahydroborate; mercury(II) diacetate; water 1.) tetrahydrofuran, 1 h, 2.) 25 deg C, 3 h; Yield given. Multistep reaction;

: 766-15-4
4,4-dimethyl-1,3-dioxane

: 75-07-0
acetaldehyde

A: 2568-33-4
3-methyl-butane-1,3-diol

B: 29879-84-3
2,4,4-trimethyl-1,3-dioxane

Conditions

Conditions	Yield
sulfuric acid In hexane at 70℃; Product distribution; var. time;

...Expand

: 766-15-4
4,4-dimethyl-1,3-dioxane

A: 16302-35-5
4-methyl-3,6-dihydro-2H-pyran

B: 763-32-6
2-methyl-1-buten-4-ol

C: 2568-33-4
3-methyl-butane-1,3-diol

D: 7525-64-6
4-hydroxy-4-methyltetrahydropyran

E: 115-18-4
2-methyl-3-buten-2-ol

F: 556-82-1
3-methyl-2-buten-1-ol

Conditions

Conditions	Yield
With sulfuric acid at 120℃; for 3h; Product distribution; various catalyst, various temperature, various time, extent of conversion, solvent cyclohexane;

...Expand

: 766-15-4
4,4-dimethyl-1,3-dioxane

A: 50-00-0
formaldehyd

B: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
With water In isopropyl alcohol at 60℃; Rate constant; Mechanism; Equilibrium constant; other solvent and temperature ; ΔH(excit.), ΔS(excit.); energy of activation;
With sulfuric acid; water In water at 25℃; Thermodynamic data; Equilibrium constant; Mechanism; E(activ.), various acid catalysts, acid concentrations, temperatures;

: 22419-28-9
1-tert-butoxy-3-methyl-3-butanol

A: 2568-33-4
3-methyl-butane-1,3-diol

B: 75-65-0
tert-butyl alcohol

Conditions

Conditions	Yield
With sulfuric acid at 40℃; Kinetics; Rate constant; Equilibrium constant; var. temperatures; energy data: E, log A;

: 75-07-0
acetaldehyde

: 115-11-7
isobutene

A: 766-15-4
4,4-dimethyl-1,3-dioxane

B: 5182-37-6
2,4,4,6-tetramethyl-1,3-dioxane

C: 107-41-5
2-methyl-2,4-pentanediol

D: 2568-33-4
3-methyl-butane-1,3-diol

E: 29879-84-3
2,4,4-trimethyl-1,3-dioxane

Conditions

Conditions	Yield
With formaldehyd; sulfuric acid In various solvent(s) at 70℃; for 4.33333h; Product distribution; var. time, steel bomb;	A 5.6 mmol B 8.5 mmol C n/a D n/a E 16.4 mmol

...Expand

: 29879-84-3
2,4,4-trimethyl-1,3-dioxane

A: 766-15-4
4,4-dimethyl-1,3-dioxane

B: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
With formaldehyd; sulfuric acid In hexane at 70℃; Product distribution; var. time;

: 78-79-5
isoprene

: 2568-33-4
3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
With sulfuric acid at 25℃; Rate constant; Mechanism;
Multi-step reaction with 2 steps 1: HCl 2: NaOH / 150 °C View Scheme

: 115-18-4
2-methyl-3-buten-2-ol

A: 763-32-6
2-methyl-1-buten-4-ol

B: 50-00-0
formaldehyd

C: 2568-33-4
3-methyl-butane-1,3-diol

D: 556-82-1
3-methyl-2-buten-1-ol

E: 75-65-0
tert-butyl alcohol

Conditions

Conditions	Yield
With sulfuric acid at 25℃; Product distribution; Rate constant; acid-catalyzed isomerization, dehydratation and decomposition of isopentenols, retro-Prince reaction;

...Expand

: 115-18-4
2-methyl-3-buten-2-ol

A: 763-32-6
2-methyl-1-buten-4-ol

B: 50-00-0
formaldehyd

C: 2568-33-4
3-methyl-butane-1,3-diol

D: 556-82-1
3-methyl-2-buten-1-ol

E: 115-11-7
isobutene

F: 78-79-5
isoprene

Conditions

Conditions	Yield
With sulfuric acid In water at 25℃; Kinetics; Mechanism;

...Expand

: 6245-99-4
2,2-dimethyl-oxetane

: 7732-18-5
water

: 2568-33-4
3-methyl-butane-1,3-diol

: 75-07-0
acetaldehyde

: 115-11-7
isobutene

paraform: paraform

A: 766-15-4
4,4-dimethyl-1,3-dioxane

B: 5182-37-6
2,4,4,6-tetramethyl-1,3-dioxane

C: 2568-33-4
3-methyl-butane-1,3-diol

D: 29879-84-3
2,4,4-trimethyl-1,3-dioxane

Conditions

Conditions	Yield
sulfuric acid In various solvent(s) at 70℃; for 5.33333h; steel bomb; Further byproducts given. Title compound not separated from byproducts;	A 6.1 mmol B 7.5 mmol C n/a D 16.4 mmol
sulfuric acid In various solvent(s) at 70℃; for 4.33333h; steel bomb; Further byproducts given. Title compound not separated from byproducts;	A 5.6 mmol B 8.5 mmol C n/a D 16.4 mmol
sulfuric acid In various solvent(s) at 70℃; for 3h; steel bomb; Further byproducts given. Title compound not separated from byproducts;	A 4.8 mmol B 4.9 mmol C n/a D 21.6 mmol

...Expand

: 50-00-0
formaldehyd

: 7664-93-9
sulfuric acid

: 115-11-7
isobutene

A: 766-15-4
4,4-dimethyl-1,3-dioxane

B: 3258-96-6
4,4-dimethyl-5-hydroxymethyl-1,3-dioxane

C: 2568-33-4
3-methyl-butane-1,3-diol

D: 35633-29-5
2-hydroxymethyl-3-methyl-butane-1,3-diol

Conditions

Conditions	Yield
at 85 - 115℃; under 5884.06 - 10297.1 Torr; analoge Reaktion mit Acetaldehyd;

...Expand

: 2568-33-4
3-methyl-butane-1,3-diol

: 591-80-0
pent-4-enoic acid

: 1446746-89-9
C15H24O4

Conditions

Conditions	Yield
Stage #1: pent-4-enoic acid With dmap; dicyclohexyl-carbodiimide In dichloromethane at 0℃; for 0.5h; Stage #2: 3-methyl-butane-1,3-diol In dichloromethane at 20℃;	100%

: 2568-33-4
3-methyl-butane-1,3-diol

: 4-bromo-2-fluoro-9H-fluoren-9-one

: 4-bromo-2-(3-hydroxy-3-methylbutyloxy)-9H-fluoren-9-one

Conditions

Conditions	Yield
With tetra(n-butyl)ammonium hydroxide; sodium hydroxide In tetrahydrofuran; water; toluene at 3.6 - 20℃; for 9.5h; Inert atmosphere;	100%

: 2568-33-4
3-methyl-butane-1,3-diol

: 766-11-0
5-bromo-2-fluoropyridine

: 4-(5-bromopyridin-2-yloxy)-2-methylbutan-2-ol

Conditions

Conditions	Yield
Stage #1: 3-methyl-butane-1,3-diol With sodium hydride In N,N-dimethyl-formamide at 0 - 20℃; for 0.5h; Inert atmosphere; Stage #2: 5-bromo-2-fluoropyridine In N,N-dimethyl-formamide at 0 - 20℃; for 18h; Inert atmosphere;	100%

: 2568-33-4
3-methyl-butane-1,3-diol

: 616-38-6
carbonic acid dimethyl ester

: 32368-09-5
1,1-dimethyl-trimethylene carbonate

Conditions

Conditions	Yield
Stage #1: 3-methyl-butane-1,3-diol; carbonic acid dimethyl ester With Novozym435 at 60℃; for 7h; Molecular sieve; Enzymatic reaction; Stage #2: at 90℃; for 65h; chemoselective reaction;	99.3%
In neat (no solvent) at 120℃; for 3h; Molecular sieve; Green chemistry;	98.2%

: 2568-33-4
3-methyl-butane-1,3-diol

: 24424-99-5
di-tert-butyl dicarbonate

: (3-hydroxy-3-methylbutyl) tert-butyl carbonate

Conditions

Conditions	Yield
With zinc diacetate In dichloromethane for 12.33h; Heating;	98%

: 2568-33-4
3-methyl-butane-1,3-diol

: 80-62-6
methacrylic acid methyl ester

A: 114349-53-0
3-methyl-3-hydroxy-1-butyl methacrylate

B: 3-methylbutane-1,3-diyl bis(2-methylacrylate)

Conditions

Conditions	Yield
With 1,1,1-trioctyl-1-methylphosphonium methylcarbonate; 4,4'-di-tert-butylbiphenyl at 50℃; for 2h; Temperature; Schlenk technique; Molecular sieve;	A 98% B 2%
With 1,1,1-trioctyl-1-methylphosphonium methylcarbonate at 20℃; for 3h; Molecular sieve; Green chemistry; chemoselective reaction;	A 97% B 3%
With tetramethylammonium methyl carbonate at 80℃; for 6h; Molecular sieve; Green chemistry; chemoselective reaction;	A 3% B 97%

...Expand

: 2568-33-4
3-methyl-butane-1,3-diol

: 98-88-4
benzoyl chloride

: 2-phenyl-4,4-dimethyl-1,3-dioxanium hexachloroantimonate

Conditions

Conditions	Yield
With antimonypentachloride In dichloromethane at 0℃; for 0.25h;	97%

: 2568-33-4
3-methyl-butane-1,3-diol

: 98-59-9
p-toluenesulfonyl chloride

: 17689-66-6
3-hydroxy-3-methylbutyl toluene-4-sulfonate

Conditions

Conditions	Yield
With pyridine at 0℃; for 2h;	97%
With pyridine at 20℃; for 8h;	90%
With pyridine at 0 - 20℃; for 16h;	90%

: 2568-33-4
3-methyl-butane-1,3-diol

: 75-36-5
acetyl chloride

: 5205-01-6
3-hydroxy-3-methylbutyl acetate

Conditions

Conditions	Yield
With calcium oxide In 2-methyltetrahydrofuran at 20℃; for 6h; Green chemistry; chemoselective reaction;	96%
With pyridine In diethyl ether 1) -15 deg C, 2) room temperature;

: 2568-33-4
3-methyl-butane-1,3-diol

: 58479-61-1
tert-butylchlorodiphenylsilane

: 944451-16-5
4-((tert-butyldiphenylsilyl)oxy)-2-methylbutan-2-ol

Conditions

Conditions	Yield
With dmap; N-ethyl-N,N-diisopropylamine In dichloromethane at 0 - 20℃; Inert atmosphere;	95%
With 1H-imidazole In N,N-dimethyl-formamide at 20℃; for 48h;	78%
With 1H-imidazole In dichloromethane

: 2568-33-4
3-methyl-butane-1,3-diol

: 98-88-4
benzoyl chloride

: 5205-04-9
(3-hydroxy-3-methylbutyl) benzoate

Conditions

Conditions	Yield
With iron(III)-acetylacetonate; N-ethyl-N,N-diisopropylamine In acetonitrile at 20℃; for 6h; Green chemistry; regioselective reaction;	94%
With iron(III)-acetylacetonate; N-ethyl-N,N-diisopropylamine In acetonitrile at 20℃; for 12h;	75%
With potassium carbonate In benzene Heating;

: 2568-33-4
3-methyl-butane-1,3-diol

: 122-31-6
malondialdehyde bis(diethyl acetal)

: 86444-85-1
bis(4,4-dimethyl-1,3-dioxan-2-yl)methane

Conditions

Conditions	Yield
With KU-2-8 cation-exchange resin In benzene at 120 - 130℃; heating until alcohol liberation was complete;	93%

: 104-53-0
3-phenyl-propionaldehyde

: 2568-33-4
3-methyl-butane-1,3-diol

: (S)-4,4-dimethyl-2-phenethyl-1,3-dioxane

Conditions

Conditions	Yield
With C80H73NO6P2 In toluene at 20℃; for 48h; Molecular sieve; enantioselective reaction;	93%

: 2568-33-4
3-methyl-butane-1,3-diol

: 98-59-9
p-toluenesulfonyl chloride

: 221248-59-5
4-iodo-2-methylbutan-2-ol

Conditions

Conditions	Yield
Stage #1: 3-methyl-butane-1,3-diol; p-toluenesulfonyl chloride With pyridine In dichloromethane at 0 - 20℃; for 16h; Stage #2: With sodium iodide In acetone for 2h; Finkelstein Reaction;	93%

: 2568-33-4
3-methyl-butane-1,3-diol

: 13154-24-0
triisopropylsilyl chloride

: 1236306-11-8
3-hydroxy-3-methylbutoxytriisopropylsilane

Conditions

Conditions	Yield
With 1H-imidazole In N,N-dimethyl-formamide Inert atmosphere;	91%

: 2568-33-4
3-methyl-butane-1,3-diol

: 99-91-2
para-chloroacetophenone

: 1-(4-(3-hydroxy-3-methylbutoxy)phenyl)ethan-1-one

Conditions

Conditions	Yield
With (4,4′-di-tert-butyl-2,2′-dipyridyl)Ni(o-tolyl)(Br); 1,8-diazabicyclo[5.4.0]undec-7-ene In toluene at 80℃; for 24h; Inert atmosphere; Sealed tube; UV-irradiation;	91%

: 2568-33-4
3-methyl-butane-1,3-diol

: 1231955-35-3
N-[(2Z)-3-butyl[1,3]thiazolo[4,5-c]pyridin-2(3H)-ylidene]-2-fluoro-5-(trifluoromethyl)benzamide

: 1231955-09-1
N-[(2Z)-3-butyl[1,3]thiazolo[4,5-c]pyridin-2(3H)-ylidene]-2-(3-hydroxy-3-methylbutoxy)-5-(trifluoromethyl)benzamide

Conditions

Conditions	Yield
Stage #1: 3-methyl-butane-1,3-diol With sodium hydride In tetrahydrofuran; mineral oil at 20℃; for 0.333333h; Stage #2: N-[(2Z)-3-butyl[1,3]thiazolo[4,5-c]pyridin-2(3H)-ylidene]-2-fluoro-5-(trifluoromethyl)benzamide In tetrahydrofuran; mineral oil at 0 - 5℃; for 0.333333h;	90%
Stage #1: 3-methyl-butane-1,3-diol With sodium t-butanolate In tetrahydrofuran at 0 - 5℃; for 0.5h; Stage #2: N-[(2Z)-3-butyl[1,3]thiazolo[4,5-c]pyridin-2(3H)-ylidene]-2-fluoro-5-(trifluoromethyl)benzamide In tetrahydrofuran at 0℃; for 4h;	72%

: 2568-33-4
3-methyl-butane-1,3-diol

: 10364-94-0
1-benzoylimidazole

: 5205-04-9
(3-hydroxy-3-methylbutyl) benzoate

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 50℃; for 8h; regioselective reaction;	90%

: 2568-33-4
3-methyl-butane-1,3-diol

: 80-62-6
methacrylic acid methyl ester

: 3-methylbutane-1,3-diyl bis(2-methylacrylate)

Conditions

Conditions	Yield
With 10H-phenothiazine at 120℃; for 9h; Reagent/catalyst;	90%
With 10H-phenothiazine; N,N'-bis(salicylidene)ethylenediamine iron(II) at 100 - 105℃; for 11h; Molecular sieve;
With 10H-phenothiazine; (μ-oxo)bis[(1,2-ethanediamino-N,N'-bis(salicylidene))iron(III)] at 100 - 120℃; under 760.051 Torr; for 11h; Reagent/catalyst; Molecular sieve;	99.99 %Chromat.

: 2568-33-4
3-methyl-butane-1,3-diol

: 4-cyano-N,N,N-trimethylanilinium trifluoromethansulfonate

: 4-(3-hydroxy-3-methylbutoxy)benzonitrile

Conditions

Conditions	Yield
Stage #1: 3-methyl-butane-1,3-diol With potassium hexamethylsilazane In tetrahydrofuran; N,N-dimethyl-formamide at 25℃; for 0.166667h; Inert atmosphere; Schlenk technique; Stage #2: 4-cyano-N,N,N-trimethylanilinium trifluoromethansulfonate In tetrahydrofuran; N,N-dimethyl-formamide at 25℃; for 3h; Inert atmosphere; Schlenk technique;	90%

: 2568-33-4
3-methyl-butane-1,3-diol

: 80-62-6
methacrylic acid methyl ester

: 114349-53-0
3-methyl-3-hydroxy-1-butyl methacrylate

Conditions

Conditions	Yield
With TEMPOL; magnesium ethylate at 100 - 130℃; for 16h;	89.3%
With 4,4'-di-tert-butylbiphenyl; toluene-4-sulfonic acid at 80℃; for 3h; Temperature; Schlenk technique; Molecular sieve;	3%
With 10H-phenothiazine; Tridecane; N,N'-bis(salicylidene)ethylenediamine iron(II) at 100 - 120℃; for 1h;

: 2568-33-4
3-methyl-butane-1,3-diol

: 1121-83-1
5,5-dimethyl-oxazolidin-2-one

Conditions

Conditions	Yield
With sodium azide; (Dichloroiodo)benzene In ethyl acetate at 0 - 80℃; for 12h; Concentration; Curtius Rearrangement; Inert atmosphere;	89%

: 2568-33-4
3-methyl-butane-1,3-diol

: 100-39-0
benzyl bromide

: 138432-95-8
1-O-benzyl-3-methyl-1,3-butanediol

Conditions

Conditions	Yield
With tris(2,6-dimethylheptane-3,5-dionato)iron(III); potassium carbonate In acetonitrile at 80℃; for 24h; regioselective reaction;	88%
With sodium hydride In mineral oil

: 2568-33-4
3-methyl-butane-1,3-diol

: 4-(α-bromo-isobutyrylamino)-benzoic acid

: 3-hydroxy-3-methylbutyl 4-(2-bromo-2-methylpropanamido)benzoate

Conditions

Conditions	Yield
Stage #1: 4-(α-bromo-isobutyrylamino)-benzoic acid With dmap; triethylamine; 1,1'-carbonyldiimidazole In dichloromethane at 20℃; for 3h; Inert atmosphere; Stage #2: 3-methyl-butane-1,3-diol In dichloromethane at 20℃; for 14h; Inert atmosphere;	88%
Stage #1: 4-(α-bromo-isobutyrylamino)-benzoic acid With dmap; triethylamine; 1,1'-carbonyldiimidazole In dichloromethane at 20℃; for 3h; Stage #2: 3-methyl-butane-1,3-diol In dichloromethane at 20℃; for 14h;	65%

: 2568-33-4
3-methyl-butane-1,3-diol

: 106-95-6
allyl bromide

: 126179-66-6
4-(allyloxy)-2-methylbutan-2-ol

Conditions

Conditions	Yield
With potassium hydroxide In tetrahydrofuran at 70℃; for 16.5h;	88%

: 2568-33-4
3-methyl-butane-1,3-diol

: 616-38-6
carbonic acid dimethyl ester

A: 32368-09-5
1,1-dimethyl-trimethylene carbonate

B: 1413918-02-1
C7H14O4

Conditions

Conditions	Yield
at 80 - 120℃; for 72h; Product distribution / selectivity;	A 86.3% B 11.6%

...Expand

: 2568-33-4
3-methyl-butane-1,3-diol

: 4669-59-4
bis(diethylamino)dimethylsilane

: 77181-38-5
2,2,4,4-tetramethyl-1,3-dioxa-2-silacyclo-hexane

Conditions

Conditions	Yield
In 1,4-dioxane Heating;	86%

1,3-Butanediol,3-methyl- Specification

The 1,3-Butanediol,3-methyl-, with CAS registry number 2568-33-4, belongs to the following product categories: (1)Organic Building Blocks; (2)Oxygen Compounds; (3)Polyols. It has the systematic name of 3-methylbutane-1,3-diol. This chemical is a kind of clear colorless liquid. When use it, please do not breathe vapour and avoid contact with skin and eyes. What's more, its classification codes are TSCA Flag P [A commenced PMN (Premanufacture Notice) substance] and TSCA Flag S [Substance is identified in a proposed or final SNUR (Significant New Use Rule) under TSCA].

Physical properties of 1,3-Butanediol,3-methyl-: (1)ACD/LogP: -0.34; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 18.46 Å²; (7)Index of Refraction: 1.445; (8)Molar Refractivity: 28.24 cm³; (9)Molar Volume: 106.1 cm³; (10)Polarizability: 11.19×10^-24cm³; (11)Surface Tension: 35.8 dyne/cm; (12)Density: 0.981 g/cm³; (13)Flash Point: 91.3 °C; (14)Enthalpy of Vaporization: 50.86 kJ/mol; (15)Boiling Point: 201 °C at 760 mmHg; (16)Vapour Pressure: 0.078 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-hydroxy-3-methyl-butyric acid ethyl ester. This reaction will need reagent LiAlH₄.

You can still convert the following datas into molecular structure:
(1)SMILES: OCCC(O)(C)C
(2)InChI: InChI=1/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
(3)InChIKey: XPFCZYUVICHKDS-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
(5)Std. InChIKey: XPFCZYUVICHKDS-UHFFFAOYSA-N

Product Name

3-METHYL-1,3-BUTANEDIOL

Synthetic route

1,3-Butanediol,3-methyl- Specification

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