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5306-85-4 molecular structure
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(3R,3aR,6S,6aR)-3,6-dimethoxy-hexahydrofuro[3,2-b]furan

ChemBase ID: 151196
Molecular Formular: C8H14O4
Molecular Mass: 174.19436
Monoisotopic Mass: 174.08920893
SMILES and InChIs

SMILES:
CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC
Canonical SMILES:
CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC
InChI:
InChI=1S/C8H14O4/c1-9-5-3-11-8-6(10-2)4-12-7(5)8/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1
InChIKey:
MEJYDZQQVZJMPP-ULAWRXDQSA-N

Cite this record

CBID:151196 http://www.chembase.cn/molecule-151196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,3aR,6S,6aR)-3,6-dimethoxy-hexahydrofuro[3,2-b]furan
IUPAC Traditional name
(3R,3aR,6S,6aR)-3,6-dimethoxy-hexahydrofuro[3,2-b]furan
Synonyms
1,4:3,6-Dianhydro-2,5-di-O-methyl-D-glucitol
1,4:3,6-Dianhydrosorbitol 2,5-dimethyl ether
2,5-Di-O-methyl-1,4:3,6-dianhydro-D-glucitol
Dimethyl isosorbide
Isosorbide dimethyl ether
1,4:3,6-Dianhydro-D-glucitol dimethyl ether
1,4:3,6-Dianhydro-D-sorbitol dimethyl ether
(3R,3aR,6S,6aR)-3,6-Dimethoxyhexahydrofuro[3,2-b]furan
1,4:3,6-二脱水-2,5-二-O-甲基-D-葡糖醇
1,4:3,6-二脱水山梨醇 2,5-二甲醚
2,5-二-O-甲基-1,4:3,6-二脱水-D-葡糖醇
异山梨醇二甲醚
异山梨醇二甲醚
异山梨酯二甲醚
CAS Number
5306-85-4
EC Number
226-159-8
MDL Number
MFCD00064828
Beilstein Number
80854
PubChem SID
162245353
24854898
24881739
PubChem CID
62990

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.1203587  LogD (pH = 7.4) -0.1203587 
Log P -0.1203587  Molar Refractivity 40.8858 cm3
Polarizability 16.865042 Å3 Polar Surface Area 36.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-70°C expand Show data source
Boiling Point
93-95 °C/0.1 mmHg(lit.) expand Show data source
93-95°C/0.1mm expand Show data source
Flash Point
108°C(226°F) expand Show data source
120 °C expand Show data source
248 °F expand Show data source
Density
1.15 g/mL at 25 °C(lit.) expand Show data source
1.165 expand Show data source
Refractive Index
1.4620 expand Show data source
n20/D 1.461(lit.) expand Show data source
n20/D 1.462 expand Show data source
Optical Rotation
[α]21/D +96.1°, c = 2 in chloroform expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥97.0% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C8H14O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 247898 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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