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1,4-Butanediol,1,4-diacetate

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Name

1,4-Butanediol,1,4-diacetate

EINECS N/A
CAS No. 628-67-1 Density 1.039 g/cm3
PSA 52.60000 LogP 0.89280
Solubility 34.94g/L(26 oC) Melting Point 12-15°C
Formula C8H14O4 Boiling Point 227.4 °C at 760 mmHg
Molecular Weight 174.197 Flash Point 105.2 °C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 628-67-1 (1,4-DIACETOXYBUTANE) Hazard Symbols N/A
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;

Article Data 76

1,4-Butanediol,1,4-diacetate Synthetic route

108-05-4

vinyl acetate

110-63-4

Butane-1,4-diol

628-67-1

butane-1,4-diol diacetate

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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;
109-99-9

tetrahydrofuran

108-24-7

acetic anhydride

628-67-1

butane-1,4-diol diacetate

Conditions
ConditionsYield
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℃;
110-52-1

1,4-dibromo-butane

127-08-2

potassium acetate

628-67-1

butane-1,4-diol diacetate

Conditions
ConditionsYield
With benzyl tri-n-butylammonium chloride for 5h; Heating;98%
With ethanol
110-63-4

Butane-1,4-diol

141-78-6

ethyl acetate

628-67-1

butane-1,4-diol diacetate

Conditions
ConditionsYield
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;
110-63-4

Butane-1,4-diol

108-24-7

acetic anhydride

628-67-1

butane-1,4-diol diacetate

Conditions
ConditionsYield
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%
110-63-4

Butane-1,4-diol

64-19-7

acetic acid

628-67-1

butane-1,4-diol diacetate

Conditions
ConditionsYield
With sulfonated charcoal In benzene for 5h; Heating;95%
109-99-9

tetrahydrofuran

64-19-7

acetic acid

628-67-1

butane-1,4-diol diacetate

Conditions
ConditionsYield
With lanthanum(lll) triflate at 180℃; under 15001.5 Torr; for 5h; Inert atmosphere;90.4%
With sulfuric acid; zinc(II) oxide
110-52-1

1,4-dibromo-butane

64-19-7

acetic acid

628-67-1

butane-1,4-diol diacetate

Conditions
ConditionsYield
In neat (no solvent) at 20℃; for 1h;90%

1,4-Butanediol,1,4-diacetate 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.

1,4-Butanediol,1,4-diacetate can be prepared by tetrahydrofuran and acetic acid anhydride

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).

Uses of 1,4-Butanediol,1,4-diacetate: it can be used to produce acetic acid-(4-hydroxy-butyl ester).

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

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