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Cas Database |
| Name |
1,4:3,6-Dianhydro-D-glucitol 2-acetate |
EINECS | 235-917-7 |
| CAS No. | 13042-39-2 | Density | 1.348 g/cm3 |
| PSA | 64.99000 | LogP | -0.92340 |
| Solubility | N/A | Melting Point |
78 °C |
| Formula | C8H12O5 | Boiling Point | 322.976 °C at 760 mmHg |
| Molecular Weight | 188.18 | Flash Point | 132.52 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Glucitol,1,4:3,6-dianhydro-, 2-acetate (7CI);Glucitol, 1,4:3,6-dianhydro-, 2-acetate,D- (8CI);Isosorbide 2-acetate; |
Article Data | 22 |
1,4:3,6-Dianhydro-D-glucitol 2-acetate 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 | 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 | 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 | 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; |
- 39813-48-4
isosorbide 2-acetate-5-mononitrate
- 13042-39-2
isosorbide 2-acetate
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrogen In ethyl acetate for 24h; | 90% |
| 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% |
| 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 | 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; |
- 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 | 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% |
- 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 | 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 |
| Conditions | Yield |
|---|---|
| With calcium sulfate In 1,4-dioxane at 78 - 84℃; for 120h; Heating; | A 21% B n/a |
1,4:3,6-Dianhydro-D-glucitol 2-acetate 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
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