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643-03-8 molecular structure
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(2R,3R,4S,5R)-hexane-1,2,3,4,5,6-hexol

ChemBase ID: 154288
Molecular Formular: C6H14O6
Molecular Mass: 182.17176
Monoisotopic Mass: 182.07903817
SMILES and InChIs

SMILES:
C([C@H]([C@H]([C@H]([C@@H](CO)O)O)O)O)O
Canonical SMILES:
OC[C@H]([C@H]([C@H]([C@@H](CO)O)O)O)O
InChI:
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6+/m1/s1
InChIKey:
FBPFZTCFMRRESA-KAZBKCHUSA-N

Cite this record

CBID:154288 http://www.chembase.cn/molecule-154288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5R)-hexane-1,2,3,4,5,6-hexol
IUPAC Traditional name
(2R,3R,4S,5R)-hexane-1,2,3,4,5,6-hexol
Synonyms
D-Talitol
CAS Number
643-03-8
MDL Number
MFCD00191491
PubChem SID
162248427
PubChem CID
151263

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T0703 external link Add to cart Please log in.
Data Source Data ID
PubChem 151263 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.585201  H Acceptors
H Donor LogD (pH = 5.5) -3.7300189 
LogD (pH = 7.4) -3.7300217  Log P -3.7300189 
Molar Refractivity 38.4036 cm3 Polarizability 15.776147 Å3
Polar Surface Area 121.38 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% expand Show data source
Empirical Formula (Hill Notation)
C6H14O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T0703 external link
General description
A rare sugar alcohol (polyol).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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