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527-31-1 molecular structure
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cyclohexane-1,2,3,4,5,6-hexone octahydrate

ChemBase ID: 148092
Molecular Formular: C6H16O14
Molecular Mass: 312.18284
Monoisotopic Mass: 312.05400519
SMILES and InChIs

SMILES:
C1(=O)C(=O)C(=O)C(=O)C(=O)C1=O.O.O.O.O.O.O.O.O
Canonical SMILES:
O=C1C(=O)C(=O)C(=O)C(=O)C1=O.O.O.O.O.O.O.O.O
InChI:
InChI=1S/C6O6.8H2O/c7-1-2(8)4(10)6(12)5(11)3(1)9;;;;;;;;/h;8*1H2
InChIKey:
MQIMWEBORAIJPP-UHFFFAOYSA-N

Cite this record

CBID:148092 http://www.chembase.cn/molecule-148092.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclohexane-1,2,3,4,5,6-hexone octahydrate
IUPAC Traditional name
cyclohexanehexone octahydrate
Synonyms
Hexaketocyclohexane octahydrate
环己六酮 八水合物
CAS Number
527-31-1
MDL Number
MFCD00149074
PubChem SID
162242269
24847867
PubChem CID
2723849

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
128562 external link Add to cart Please log in.
Data Source Data ID
PubChem 2723849 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7353181  LogD (pH = 7.4) 1.7353181 
Log P 1.7353181  Molar Refractivity 32.076 cm3
Polarizability 11.984118 Å3 Polar Surface Area 102.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99 °C (dec.)(lit.) expand Show data source
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
97% expand Show data source
Empirical Formula (Hill Notation)
C6O6 · 8H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 128562 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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