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| CAS No.: | 628-67-1 |
|---|---|
| Name: | 1,4-DIACETOXYBUTANE |
| Molecular Structure: | |
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| Formula: | C8H14O4 |
| Molecular Weight: | 174.197 |
| Synonyms: | 1,4-Butanediol,diacetate (6CI,7CI,8CI,9CI);1,4-Butylene glycol diacetate;1,4-Diacetoxybutane;Butylene glycol diacetate;NSC 67924;Tetramethyleneacetate;Tetramethylene diacetate; |
| Density: | 1.039 g/cm3 |
| Melting Point: | 12-15°C |
| Boiling Point: | 227.4 °C at 760 mmHg |
| Flash Point: | 105.2 °C |
| Solubility: | 34.94g/L(26 oC) |
| Safety: | 24/25 |
| PSA: | 52.60000 |
| LogP: | 0.89280 |
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| Conditions | Yield |
|---|---|
| With dilithium tetra(tert-butyl)zincate In toluene at 0℃; for 1h; Inert atmosphere; | 100% |
| With steapsin lipase In hexane at 55℃; for 24h; Enzymatic reaction; | 99 %Chromat. |
- 51326-51-3
4-(tetrahydropyran-2-yloxy)butan-1-ol
- 108-24-7
acetic anhydride
- 628-67-1
butane-1,4-diol diacetate
| Conditions | Yield |
|---|---|
| With erbium(III) chloride at 50℃; for 0.2h; | 99% |
| cerium triflate In acetonitrile at 20℃; for 4h; | 98% |
| erbium(III) triflate In acetonitrile at 20℃; for 0.5h; |
- 108-24-7
acetic anhydride
- 87184-99-4
4-(tert-butyldimethylsiloxy)-1-butanol
- 628-67-1
butane-1,4-diol diacetate
| Conditions | Yield |
|---|---|
| With erbium(III) chloride at 50℃; for 0.2h; | 99% |
| cerium triflate In acetonitrile at 20℃; for 4h; | 98% |
| erbium(III) triflate In acetonitrile at 20℃; for 0.333333h; |
| Conditions | Yield |
|---|---|
| With sulfuric acid at 20℃; for 20h; | 98% |
| With aminosulfonic acid In acetic acid at 60℃; for 4h; | 97% |
| With zinc(II) chloride at 230℃; |
| Conditions | Yield |
|---|---|
| With benzyl tri-n-butylammonium chloride for 5h; Heating; | 98% |
| With ethanol |
| Conditions | Yield |
|---|---|
| iron(III) sulfate; silica gel for 8h; Heating; | 98% |
| With iodine for 2h; Reflux; chemoselective reaction; | 97% |
| With 8Na(1+)*12C4H10NO(1-)*2HO(1-)*2Nd(3+) In hexane at 60℃; for 16h; Molecular sieve; Inert atmosphere; Schlenk technique; | 92% |
| With aluminum oxide; monoaluminum phosphate at 25℃; | 90% |
| With Novozyme-435 at 20℃; for 24h; Time; Sealed tube; Enzymatic reaction; |
| Conditions | Yield |
|---|---|
| With phosphorus pentoxide; silica gel at 20℃; | 96% |
| samarium(III) trifluoromethanesulfonate at 20℃; for 0.25h; | 96% |
| aluminium dodecatungsten phosphate at 20℃; for 0.133333h; | 94% |
| Conditions | Yield |
|---|---|
| With sulfonated charcoal In benzene for 5h; Heating; | 95% |
| Conditions | Yield |
|---|---|
| With lanthanum(lll) triflate at 180℃; under 15001.5 Torr; for 5h; Inert atmosphere; | 90.4% |
| With sulfuric acid; zinc(II) oxide |
| Conditions | Yield |
|---|---|
| In neat (no solvent) at 20℃; for 1h; | 90% |
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Specification
The 1,4-Butanediol,1,4-diacetate, with CAS registry number 628-67-1, has the systematic name of butane-1,4-diyl diacetate. Besides this, it is also called 4-(Acetyloxy)butyl acetate. And the chemical formula of this chemical is C8H14O4. When use this chemical, please avoid contact with skin and eyes.
Physical properties of 1,4-Butanediol,1,4-diacetate: (1)ACD/LogP: 0.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.96; (4)ACD/LogD (pH 7.4): 0.96; (5)ACD/BCF (pH 5.5): 3.18; (6)ACD/BCF (pH 7.4): 3.18; (7)ACD/KOC (pH 5.5): 79.66; (8)ACD/KOC (pH 7.4): 79.66; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.422; (14)Molar Refractivity: 42.66 cm3; (15)Molar Volume: 167.5 cm3; (16)Polarizability: 16.91×10-24cm3; (17)Surface Tension: 32.4 dyne/cm; (18)Density: 1.039 g/cm3; (19)Flash Point: 105.2 °C; (20)Enthalpy of Vaporization: 46.4 kJ/mol; (21)Boiling Point: 227.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0777 mmHg at 25°C.
Preparation: this chemical can be prepared by tetrahydrofuran and acetic acid anhydride. This reaction will need reagent HCl and solvent acetic acid.
Uses of 1,4-Butanediol,1,4-diacetate: it can be used to produce acetic acid-(4-hydroxy-butyl ester). This reaction will need solvents methanol, CHCl3. The reaction time is 48 hour(s).
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCOC(=O)C)C
(2)InChI: InChI=1/C8H14O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H2,1-2H3
(3)InChIKey: XUKSWKGOQKREON-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C8H14O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H2,1-2H3
(5)Std. InChIKey: XUKSWKGOQKREON-UHFFFAOYSA-N