CAS No.13042-39-2,1,4:3,6-Dianhydro-D-glucitol 2-acetate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13042-39-2
Name:	1,4:3,6-Dianhydro-D-glucitol 2-acetate
Article Data:	22

Formula:	C₈H₁₂O₅
Molecular Weight:	188.18
Synonyms:	Glucitol,1,4:3,6-dianhydro-, 2-acetate (7CI);Glucitol, 1,4:3,6-dianhydro-, 2-acetate,D- (8CI);Isosorbide 2-acetate;
EINECS:	235-917-7
Density:	1.348 g/cm³
Melting Point:	78 °C
Boiling Point:	322.976 °C at 760 mmHg
Flash Point:	132.52 °C
PSA:	64.99000
LogP:	-0.92340

Synthetic route

: 13042-38-1
[(3S,3aR,6R,6aR)-6-acetoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate

: 13042-39-2
isosorbide 2-acetate

Conditions

Conditions	Yield
In acetone for 288h; Ambient temperature; lipase from Pseudomonas sp. (SAM II);	91%
With Novozym 435; sodium hydrogencarbonate In aq. phosphate buffer at 50℃; for 12h; pH=6; Catalytic behavior; Reagent/catalyst; Temperature; Large scale; Enzymatic reaction; regioselective reaction;	91.3%
With sodium hydroxide; lipase In tetrahydrofuran	89%

: 111-70-6
n-heptan1ol

: 13042-38-1
[(3S,3aR,6R,6aR)-6-acetoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate

: 13042-39-2
isosorbide 2-acetate

Conditions

Conditions	Yield
In acetone	91%

: 108-24-7
acetic anhydride

: 652-67-5
Isosorbide

A: 13042-39-2
isosorbide 2-acetate

B: 65940-93-4
(6S,3R,3aR,6aR)-6-hydroxy-hexahydrofuro[3,2-b]furan-3-yl acetate

C: 13042-38-1
[(3S,3aR,6R,6aR)-6-acetoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate

Conditions

Conditions	Yield
at 120 - 140℃; for 1h; Yields of byproduct given;	A 90% B n/a C n/a
With pyridine at 20℃; for 24h; Product distribution; other acylating agents;

...Expand

: 39813-48-4
isosorbide 2-acetate-5-mononitrate

: 13042-39-2
isosorbide 2-acetate

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen In ethyl acetate for 24h;	90%

: 75-36-5
acetyl chloride

: 652-67-5
Isosorbide

: 13042-39-2
isosorbide 2-acetate

Conditions

Conditions	Yield
Stage #1: Isosorbide With methylmagnesium chloride In tetrahydrofuran at 0℃; for 0.5h; Stage #2: acetyl chloride In tetrahydrofuran at 0℃; for 2h; Reagent/catalyst; Temperature;	78%

: 108-24-7
acetic anhydride

: 652-67-5
Isosorbide

: 13042-39-2
isosorbide 2-acetate

Conditions

Conditions	Yield
at 120 - 140℃; for 1h;	70%
With potassium hydroxide 1.) 120-140 deg C, 1 h, 2.) reflux; Yield given. Multistep reaction;

: 64-19-7
acetic acid

: 652-67-5
Isosorbide

A: 13042-39-2
isosorbide 2-acetate

B: 65940-93-4
(6S,3R,3aR,6aR)-6-hydroxy-hexahydrofuro[3,2-b]furan-3-yl acetate

C: 13042-38-1
[(3S,3aR,6R,6aR)-6-acetoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate

Conditions

Conditions	Yield
Stage #1: acetic acid; Isosorbide In dichloromethane at 20℃; for 0.166667h; Inert atmosphere; Stage #2: With dmap; dicyclohexyl-carbodiimide In dichloromethane at 0℃; for 3h; Inert atmosphere;	A 64% B n/a C n/a
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃; for 3h;	A 60% B n/a C n/a
hydrogenchloride In 1,4-dioxane at 20 - 160℃; for 0.366667h; Microwave irradiation;

...Expand

: 50-70-4
D-sorbitol

: 64-19-7
acetic acid

A: 13042-39-2
isosorbide 2-acetate

B: 65940-93-4
(6S,3R,3aR,6aR)-6-hydroxy-hexahydrofuro[3,2-b]furan-3-yl acetate

C: 13042-38-1
[(3S,3aR,6R,6aR)-6-acetoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate

Conditions

Conditions	Yield
With phosphotungstic acid In toluene at 170℃; for 6h; Temperature; Solvent; Reagent/catalyst; Inert atmosphere; Sealed tube; Overall yield = 83 percent;	A 13% B 9% C 61%

...Expand

: 108-24-7
acetic anhydride

: 652-67-5
Isosorbide

A: 13042-39-2
isosorbide 2-acetate

B: 65940-93-4
(6S,3R,3aR,6aR)-6-hydroxy-hexahydrofuro[3,2-b]furan-3-yl acetate

Conditions

Conditions	Yield
at 120℃; for 1h;	A 13.5% B 22.5%
With scandium tris(trifluoromethanesulfonate) at 20℃; for 0.166667h; Reagent/catalyst; Overall yield = 54%;	A n/a B n/a

...Expand

: 50-70-4
D-sorbitol

: 141-78-6
ethyl acetate

A: 13042-39-2
isosorbide 2-acetate

B: 652-67-5
Isosorbide

Conditions

Conditions	Yield
With calcium sulfate In 1,4-dioxane at 78 - 84℃; for 120h; Heating;	A 21% B n/a

...Expand

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Specification

The 1,4:3,6-Dianhydro-D-glucitol 2-acetate with its cas register number is 13042-39-2. It also can be called as (6-Hydroxy-2,3,3a,5,6,6a-hexahydrofuro[2,3-d]furan-3-yl) acetate and the Systematic name about this chemical is (3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) acetate.

Physical properties about 1,4:3,6-Dianhydro-D-glucitol 2-acetate are: (1)ACD/LogP: -0.93; (2)ACD/LogD (pH 5.5): -1; (3)ACD/LogD (pH 7.4): -1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7; (7)ACD/KOC (pH 7.4): 7; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 64.99Å²; (12)Index of Refraction: 1.51; (13)Molar Refractivity: 41.784 cm³; (14)Molar Volume: 139.64 cm³; (15)Polarizability: 16.564x10^-24cm³; (16)Surface Tension: 47.398 dyne/cm; (17)Enthalpy of Vaporization: 65.472 kJ/mol.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)OC1COC2C1OCC2O
(2)InChI: InChI=1S/C8H12O5/c1-4(9)13-6-3-12-7-5(10)2-11-8(6)7/h5-8,10H,2-3H2,1H3
(3)InChIKey: ASUQMWUAFHPXOG-UHFFFAOYSA-N