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14098-24-9 molecular structure
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2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine

ChemBase ID: 52260
Molecular Formular: C16H24O6
Molecular Mass: 312.35816
Monoisotopic Mass: 312.15728849
SMILES and InChIs

SMILES:
O1CCOCCOCCOCCOCCOc2c1cccc2
Canonical SMILES:
C1OCCOc2ccccc2OCCOCCOCCOC1
InChI:
InChI=1S/C16H24O6/c1-2-4-16-15(3-1)21-13-11-19-9-7-17-5-6-18-8-10-20-12-14-22-16/h1-4H,5-14H2
InChIKey:
DSFHXKRFDFROER-UHFFFAOYSA-N

Cite this record

CBID:52260 http://www.chembase.cn/molecule-52260.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine
IUPAC Traditional name
B18C6-benzo crown ether
Synonyms
Benzo-18-crown-6
Benzo-18-crown-6
苯并-18-冠-6
苯并-18-冠-6-醚
CAS Number
14098-24-9
EC Number
000-000-0
MDL Number
MFCD00062741
Beilstein Number
1626123
PubChem SID
24863025
162057023
PubChem CID
585779

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2984763  LogD (pH = 7.4) 1.2984763 
Log P 1.2984763  Molar Refractivity 81.1894 cm3
Polarizability 32.184288 Å3 Polar Surface Area 55.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
40-42°C expand Show data source
42-45 °C expand Show data source
42-45 °C(lit.) expand Show data source
43-45°C expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Storage Warning
Hygroscopic expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
9-25-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C16H24O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 372293 external link
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 12338 external link
Other Notes
Macrocyclic complexing agent for cations1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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