CAS 16069-36-6 Dicyclohexano-18-crown-6 (HCID 85955)

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Basic information

CAS: 16069-36-6
Standard SMILES: C1CCC2OCCOCCOC3CCCCC3OCCOCCOC2C1
InChIKey: BBGKDYHZQOSNMU-UHFFFAOYSA-N
Molecular formula: C20H36O6
Average molar mass: 372.5 g/mol
Monoisotopic mass: 372.25118887

Names & identifiers

Preferred name: Dicyclohexano-18-crown-6
IUPAC: 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane
English name: Dicyclohexano-18-crown-6
Molecular formula: C20H36O6
Molecular weight: 372.5

Names & synonyms

Dicyclohexano-18-crown-616069-36-6Dicyclohexyl-18-crown-6Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, eicosahydro-DTXSID30884870Dibenzo(b,k)(1,4,7,10,13,16)hexaoxacyclooctadecin, eicosahydro-RefChem:586878DTXCID401024291240-216-4Icosahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecinecis-Dicyclohexano-18-crown-6Perhydrodibenzo-18-crown-6

Show more names

d2-06mixtureisomeresPERHYDRO-DIBENZO-18-CROWN-6CIS-DICYCLOHEXYL-18-CROWN-6Dicyclohexano-18-crown-6 98%Dicyclohexano-18-crown-6 ,98%

Dicyclohexo-18-crown-6DCH-18-crown-6Dicyclohexyl-18-crown-6 etherDicyclohexyl 18-crown-6Dicyclohexano-18-crown-6-etherMFCD00005099NSC 252171Dicyclohexano-18-crown 6-Ether

Database identifiers

CAS: 16069-36-6
PubChem CID: 85955
DTXSID: DTXSID30884870
ChEMBL: CHEMBL155379
EC Number: 240-216-4
Nikkaji: J149.875D

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 55.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 0
Heavy atoms: 26
Formal charge: 0
Complexity: 300

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Other Organic Compounds

Boiling Point344 °C @760 [mm Hg]

Physical DescriptionWhite odorless crystalline powder; Hygroscopic; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 47 · 47-50 °C
Boiling point: 344 °C · 344°C
Density: 1.102 g/cm · 1.102 g/cm
refractive index: 1.4909 · 1.4909
Flash point: 113 °C · 113 °C
storage temp.: 30 °C · Store below +30°C.
form: Crystalline Solid
color: White to slightly beige
Water Solubility: Slightly soluble
Sensitive: Hygroscopic

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (97.9%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, eicosahydro-

Hazards Summary · 1 item

A mild skin and moderate eye irritant; Causes ataxia and respiratory stimulation in dermal lethal-dose studies of rabbits; Causes convulsions and lung changes in oral lethal-dose studies of rats; Causes diffuse hepatitis and changes in bone marrow in 61-day intermittent oral studies of rats; Causes liver changes, kidney changes and effects on testes, epididymis, and sperm duct in 182-day oral studies of rats; [RTECS] A strong eye irritant; Toxic by ingestion and skin absorption; [Alfa Aesar MSDS] See 18-Crown-6.

Hazard Classes and CategoriesAcute Tox. 3 (97.9%)

Safety & protection

Protective Action Criteria (PAC) · 3 items

0.53 [mg/m3]

5.8 [mg/m3]

35 [mg/m3]

Toxicology

Adverse EffectsNeurotoxin - Other CNS neurotoxin

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationDibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, eicosahydro-: ACTIVE

Applications · 2 items

UsesDicyclohexano is used as an anion activator and complexing agent which solubilizes alkali metal ions in non-polar solvents. It is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuffs etc,.

UsesAnion activator, and complexing agent which solubilizes alkali metal ions in non-polar solvents.