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641-74-7 molecular structure
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(3R,3aR,6R,6aR)-hexahydrofuro[3,2-b]furan-3,6-diol

ChemBase ID: 149240
Molecular Formular: C6H10O4
Molecular Mass: 146.1412
Monoisotopic Mass: 146.0579088
SMILES and InChIs

SMILES:
C1[C@H]([C@@H]2[C@H](O1)[C@@H](CO2)O)O
Canonical SMILES:
O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
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
InChIKey:
KLDXJTOLSGUMSJ-KVTDHHQDSA-N

Cite this record

CBID:149240 http://www.chembase.cn/molecule-149240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,3aR,6R,6aR)-hexahydrofuro[3,2-b]furan-3,6-diol
IUPAC Traditional name
(3R,3aR,6R,6aR)-hexahydrofuro[3,2-b]furan-3,6-diol
Synonyms
Isomannide
1,4:3,6-Dianhydro-D-mannitol
异甘露糖醇
1,4:3,6-双脱水甘露醇
CAS Number
641-74-7
EC Number
211-374-1
MDL Number
MFCD10698761
Beilstein Number
80509
PubChem SID
24859780
162243408
24860075
PubChem CID
10975624

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10975624 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.034376  H Acceptors
H Donor LogD (pH = 5.5) -1.4066117 
LogD (pH = 7.4) -1.4066128  Log P -1.4066117 
Molar Refractivity 31.3834 cm3 Polarizability 13.101962 Å3
Polar Surface Area 58.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
80-85 °C(lit.) expand Show data source
82-87 °C expand Show data source
Optical Rotation
[α]20/D +89±2°, c = 5% in H2O expand Show data source
[α]25/D +89°, c = 3 in H2O 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (sum of enantiomers, GC) expand Show data source
95% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C6H10O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 329266 external link
Packaging
25, 100 g in poly bottle
Sigma Aldrich - 33427 external link
Other Notes
Preparation of monomers used in polymer chemistry1; Building block2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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