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14098-44-3 molecular structure
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2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine

ChemBase ID: 92956
Molecular Formular: C14H20O5
Molecular Mass: 268.3056
Monoisotopic Mass: 268.13107374
SMILES and InChIs

SMILES:
O1CCOc2c(cccc2)OCCOCCOCC1
Canonical SMILES:
O1CCOCCOc2c(OCCOCC1)cccc2
InChI:
InChI=1S/C14H20O5/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h1-4H,5-12H2
InChIKey:
FNEPSTUXZLEUCK-UHFFFAOYSA-N

Cite this record

CBID:92956 http://www.chembase.cn/molecule-92956.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-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine
IUPAC Traditional name
benzo-15-crown-5
Synonyms
Benzo-15-crown-5
2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine
2,3,5,6,8,9,11,12-octahydrobenzo[b][1,4,7,10,13]pentaoxacyclopentadecine
Benzo-15-crown-5
苯并-15-冠醚-5
苯并-15-冠-5
CAS Number
14098-44-3
EC Number
237-947-6
MDL Number
MFCD00005945
Beilstein Number
1624106
PubChem SID
24857070
162079654
PubChem CID
84197

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3454518  LogD (pH = 7.4) 1.3454518 
Log P 1.3454518  Molar Refractivity 70.1459 cm3
Polarizability 27.794018 Å3 Polar Surface Area 46.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78-80 °C(lit.) expand Show data source
78-80°C expand Show data source
78-82°C expand Show data source
79-81 °C expand Show data source
Storage Warning
Hygroscopic expand Show data source
Irritant expand Show data source
RTECS
DI5400000 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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
≥99.0% (GC) expand Show data source
98% expand Show data source
Grade
puriss. expand Show data source
Empirical Formula (Hill Notation)
C14H20O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 282790 external link
Packaging
5 g in glass bottle
Sigma Aldrich - 12335 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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