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Cas Database |
| Name |
Isomannide |
EINECS | 211-374-1 |
| CAS No. | 641-74-7 | Density | 1.475 g/cm3 |
| PSA | 58.92000 | LogP | -1.49420 |
| Solubility | almost transparency | Melting Point |
80-85 °C(lit.) |
| Formula | C6H10O4 | Boiling Point | 372.053 °C at 760 mmHg |
| Molecular Weight | 146.143 | Flash Point | 178.8 °C |
| Transport Information | N/A | Appearance | Off White Crystals |
| Safety | 22-24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Mannitol,1,4:3,6-dianhydro-, D- (8CI);Furo[3,2-b]furan, D-mannitol deriv.;(+)-Isomannide;1,4:3,6-Dianhydro-D-mannitol;1,4:3,6-Dianhydromannitol;Isomannide;NSC 270938; |
Article Data | 50 |
Isomannide Synthetic route
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene; carbonic acid dimethyl ester In methanol at 90℃; for 24h; Time; | 92% |
| With hydrogenchloride In water for 60h; Heating; | 72% |
| With cation-exchange resin In 1,4-dioxane; ethyl acetate at 78 - 84℃; for 24h; Heating; | 35% |
| Conditions | Yield |
|---|---|
| With Hβ zeolite at 139.84℃; for 3h; | A 63% B 12% |
- 50-70-4
D-sorbitol
- 616-38-6
carbonic acid dimethyl ester
A
- 641-74-7
1,4:3,6-dianhydro-D-mannitol
C
- 5306-85-4
isosorbide dimethyl ether
| Conditions | Yield |
|---|---|
| With triethylamine In biphenyl at 90 - 200℃; under 63756.4 Torr; for 48h; Reagent/catalyst; Autoclave; Inert atmosphere; | A 14% B 26% C 60% |
- 69-65-8
mannitol
A
- 641-74-7
1,4:3,6-dianhydro-D-mannitol
B
- 7726-97-8
1,4-anhydro-D-mannitol
C
- 27826-73-9
2,5-anhydro-D-glucitol
| Conditions | Yield |
|---|---|
| With sulfuric acid at 139.84℃; for 1h; Reagent/catalyst; | A 28% B 11% C 52% |
| With hydrogen fluoride; sodium methylate; acetic acid 1) 45 h, 20 deg C; Yield given. Multistep reaction; | |
| With formic acid; hydrogen fluoride; water 1) 8 min, 20 deg C; Yield given. Multistep reaction; | |
| With hydrogen fluoride; sodium methylate; acetic acid Product distribution; Mechanism; multistep reaction; effect of concentration and time, intermediate acyloxonium ions monitored by 13C-NMR; | |
| With formic acid; hydrogen fluoride; water Product distribution; Mechanism; multistep reaction; effect of concentration and time, intermediate acyloxonium ions monitored by 13C-NMR; |
- 69-65-8
mannitol
A
- 641-74-7
1,4:3,6-dianhydro-D-mannitol
B
- 7726-97-8
1,4-anhydro-D-mannitol
C
- 492-93-3
1,5-anhydro-D-mannitol
D
- 27826-73-9
2,5-anhydro-D-glucitol
| Conditions | Yield |
|---|---|
| In water at 249.84℃; for 36h; Kinetics; Temperature; Time; | A n/a B 25% C 6% D 41% |
| With sulfuric acid In water at 104℃; Product distribution; Rate constant; reaction time dependence; |
- 69-65-8
mannitol
A
- 641-74-7
1,4:3,6-dianhydro-D-mannitol
B
- 7726-97-8
1,4-anhydro-D-mannitol
C
- 41107-82-8
2,5-anhydro-D-mannitol
| Conditions | Yield |
|---|---|
| In water at 276.84℃; for 10h; Kinetics; Temperature; | A n/a B n/a C 40.5% |
- 69-65-8
mannitol
- 141-78-6
ethyl acetate
A
- 73952-88-2
(3R,6R)-6-hydroxyhexahydrofuro[3,2 b]furan-3-yl acetate
B
- 641-74-7
1,4:3,6-dianhydro-D-mannitol
| Conditions | Yield |
|---|---|
| With calcium sulfate In 1,4-dioxane at 78 - 84℃; for 120h; Heating; | A 11% B n/a |
| Conditions | Yield |
|---|---|
| With hydrogenchloride |
| Conditions | Yield |
|---|---|
| at 180℃; unter vermindertem Druck; |
- 56-23-5
tetrachloromethane
- 69-65-8
mannitol
- 104-15-4
toluene-4-sulfonic acid
- 641-74-7
1,4:3,6-dianhydro-D-mannitol
| Conditions | Yield |
|---|---|
| at 140℃; |
Isomannide Specification
The D-Mannitol,1,4:3,6-dianhydro-, with CAS registry number 641-74-7, belongs to the following product categories: (1)Alcohols and Derivatives; (2)Heterocycles. It has the systematic name of 1,4:3,6-dianhydro-D-mannitol. And the chemical formula of this chemical is C6H10O4. When use this chemical, do not breathe dust and avoid contact with skin and eyes.
Physical properties of D-Mannitol,1,4:3,6-dianhydro-: (1)ACD/LogP: -1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 3; (6)ACD/KOC (pH 7.4): 3; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 58.92 Å2; (11)Index of Refraction: 1.562; (12)Molar Refractivity: 32.114 cm3; (13)Molar Volume: 99.011 cm3; (14)Polarizability: 12.731×10-24cm3; (15)Surface Tension: 56.653 dyne/cm; (16)Enthalpy of Vaporization: 71.639 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O[C@H]1[C@H]2OC[C@@H](O)[C@H]2OC1
(2)InChI: InChI=1/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4-,5-,6-/m1/s1
(3)InChIKey: KLDXJTOLSGUMSJ-KVTDHHQDBJ
(4)Std. InChI: InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4-,5-,6-/m1/s1
(5)Std. InChIKey: KLDXJTOLSGUMSJ-KVTDHHQDSA-N
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