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294-93-9 molecular structure
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1,4,7,10-tetraoxacyclododecane

ChemBase ID: 75096
Molecular Formular: C8H16O4
Molecular Mass: 176.21024
Monoisotopic Mass: 176.10485899
SMILES and InChIs

SMILES:
O1CCOCCOCCOCC1
Canonical SMILES:
O1CCOCCOCCOCC1
InChI:
InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2
InChIKey:
XQQZRZQVBFHBHL-UHFFFAOYSA-N

Cite this record

CBID:75096 http://www.chembase.cn/molecule-75096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4,7,10-tetraoxacyclododecane
IUPAC Traditional name
EOCT
Synonyms
12-Crown-4-ether
1,4,7,10-Tetraoxacyclododecane
12-Crown-4
12-crown-4, Lithium Ionophore V
12-Crown-4
1,4,7,10-四氧环十二烷
12-冠醚-4
12-冠-4醚
CAS Number
294-93-9
EC Number
206-036-5
MDL Number
MFCD00005103
Beilstein Number
1363064
PubChem SID
162040014
24856850
24851661
PubChem CID
9269
CHEBI ID
32399
Chemspider ID
8912
Wikipedia Title
12-Crown-4

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.18790203  LogD (pH = 7.4) -0.18790203 
Log P -0.18790203  Molar Refractivity 44.174 cm3
Polarizability 17.57197 Å3 Polar Surface Area 36.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
16 °C(lit.) expand Show data source
16 deg C expand Show data source
17°C expand Show data source
Boiling Point
61-70 °C/0.5 mmHg(lit.) expand Show data source
61-70 deg C/0.5 mm Hg expand Show data source
68-70°C/0.1mm expand Show data source
Flash Point
>109°C(228°F) expand Show data source
113 °C expand Show data source
113 deg C expand Show data source
235.4 °F expand Show data source
Density
1.089 g/mL at 25 °C(lit.) expand Show data source
1.089 g/mL at 25 deg C expand Show data source
1.108 expand Show data source
Refractive Index
1.4620 expand Show data source
n20/D 1.462 expand Show data source
n20/D 1.463(lit.) expand Show data source
Storage Warning
Air Sensitive expand Show data source
RTECS
XF0550000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
UN2810 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
Hazard Class
6.1 expand Show data source
Packing Group
II expand Show data source
Risk Statements
26 expand Show data source
26-36/38-62 expand Show data source
Safety Statements
26-28-36/37/39-45 expand Show data source
28-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H319-H330 expand Show data source
H330-H315-H319-H361 expand Show data source
GHS Precautionary statements
P260-P284-P305 + P351 + P338-P310 expand Show data source
P260-P304+P340-P305+P351+P338-P320-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) 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)
C8H16O4 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 194905 external link
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 28122 external link
Other Notes
Aprotic "solvent" for alkali metals, the sodium solution is a strong reducing agent1; Phase transfer catalyst, complexing-agent for lithium2,3

REFERENCES

REFERENCES

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  • • Crown ether suited to complexing lithium ions.
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PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

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