CAS No.2568-33-4,3-METHYL-1,3-BUTANEDIOL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2568-33-4
Name:	3-METHYL-1,3-BUTANEDIOL
Article Data:	70

Formula:	C₅H₁₂O₂
Molecular Weight:	104.149
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;
Density:	0.981 g/cm³
Melting Point:	50.86°C (estimate)
Boiling Point:	201 °C at 760 mmHg
Flash Point:	91.3 °C
Solubility:	1g/L at 20℃
Appearance:	Clear colorless liquid
Safety:	23-24/25
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℃;

Raw Materials

7732-18-5

67-64-1

50-00-0

115-11-7

6149-45-7

75-07-0

624-96-4

7647-01-0

Downstream Products

67-64-1

121044-12-0

5205-07-2

105-87-3

556-82-1

625-08-1

5205-05-0

5205-16-3

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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