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Name |
1,3-Butanediol,3-methyl- |
EINECS | N/A |
CAS No. | 2568-33-4 | Density | 0.981 g/cm3 |
PSA | 40.46000 | LogP | 0.13970 |
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 | N/A | Appearance | Clear colorless liquid |
Safety | 23-24/25 | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | N/A | |
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; |
Article Data | 70 |
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% |
1,1-dimethyl-trimethylene carbonate
3-methyl-butane-1,3-diol
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-methyl-butane-1,3-diol
Conditions | Yield |
---|---|
With sodium tetrachloroaurate(III) dihydrate In methanol at 20℃; for 40h; | 93% |
Conditions | Yield |
---|---|
In tetrahydrofuran; diethyl ether at 0℃; for 1h; Grignard reaction; | 64% |
formaldehyd
isobutene
A
4-methyl-3,6-dihydro-2H-pyran
B
4-methyl-3,4-dihydro-2H-pyran
C
3-methyl-butane-1,3-diol
D
methylcyclopentadiene
E
3,4,4-trimethylcyclohexene
F
isovaleraldehyde
G
isoprene
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% |
Conditions | Yield |
---|---|
With magnesium Grignard reaction; | 50% |
ethyl 3-hydroxy-3-methylbutanoate
3-methyl-butane-1,3-diol
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride | 40% |
With lithium aluminium tetrahydride In diethyl ether | |
With lithium aluminium tetrahydride |
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 3h; | 39% |
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; |
Conditions | Yield |
---|---|
at 150℃; |
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