Diaza-18-crown-6
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Basic information
- CAS
23978-55-4- Standard SMILES
C1COCCOCCNCCOCCOCCN1- InChIKey
NLMDJJTUQPXZFG-UHFFFAOYSA-N- Molecular formula
- C12H26N2O4
- Average molar mass
- 262.35 g/mol
- Monoisotopic mass
- 262.18925731
Names & identifiers
- Preferred name
- Diaza-18-crown-6
- IUPAC
- 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
- English name
- 4,13-Diaza-18-crown 6-ether
- Molecular formula
- C12H26N2O4
- Molecular weight
- 262.35
Names & synonyms
1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane23978-55-4Cryptand 2.2Diaza-18-crown-6Cryptand 221,7,10,16-Tetraoxa-4,13-diazacyclooctadecane7,16-Diaza-18-crown-61,10-Diaza-4,7,13,16-tetraoxacyclooctadecaneXLY51T1RSZNSC-339325DTXSID20178699K22 diaza-crown ether
Show more names
cryptand22cryptand2.2CAS_23978-55-4KRYPTOFIX(R) 22KRYPTOFIX 22 99+%Diaza-18-crown-6,98%KRYPTOFIX 22 POLYMER
RefChem:1285801,4,10,13-tetraoxa-7,16-diaza-cyclooctadecaneDTXCID30101190245-965-0Kryptofix 224,13-Diaza-18-crown 6-Ether4,13-diaza-18-crown-6MFCD00005112
Database identifiers
- CAS
23978-55-4- PubChem CID
- 72805
- DTXSID
DTXSID20178699- ChEMBL
CHEMBL1812808- ChEBI
CHEBI:230176- UNII
- XLY51T1RSZ
- EC Number
- 245-965-0
- Nikkaji
- J242.710I
Properties
Computed structural propertiesFilling in
- XLogP
- -1.4
- Topological polar surface area
- 61 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Melting point
- 111 · 111-114 °C(lit.)
- Boiling point
- 405.6 °C · 405.6°C (rough estimate)
- Density
- 1.0807 · 1.0807 (rough estimate)
- refractive index
- 1.456 · 1.4560 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- form
- Shiny Crystalline Powder
- pka
- 9 · 9.00±0.20(Predicted)
- color
- Off-white
- Water Solubility
- Soluble in water.
- BRN
- 609764 · 609764
- InChI
- InChI=1S/C12H26N2O4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h13-14H,1-12H2
- InChIKey
- NLMDJJTUQPXZFG-UHFFFAOYSA-N
- SMILES
- O1CCNCCOCCOCCNCCOCC1
- CAS DataBase Reference
- 23978 · 23978-55-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (95.7%)；Eye Irrit. 2A (97.9%)；STOT SE 3 (95.7%)
Regulatory information
Regulatory Information1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane: Does not have an individual approval but may be used under an appropriate group standard
Safety data
Chemistry & industry
Applications
Uses1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane is a crown ether, which can be used:In the spectroscopic studies of its complex-forming reaction with iodine.To prepare the ligand 7,16-bis(5-t-butyl-2-hydroxybenzyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.As a ligand in the study of zirconium facilitated hydrolysis of a dipeptide at neutral pH.
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Related reactions
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Compound notes
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