Benzo-18-crown-6

C₁₆H₂₄O₆CAS 14098-24-9312.36 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₆H₂₄O₆
Molar mass: 312.36 g/mol
Exact mass: 312.1573 Da
Melting point: 43–44 °C
logP: 1.52Crippen estimate
Polar surface area: 55.4 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

14098-24-9

SMILES

c1ccc2c(c1)OCCOCCOCCOCCOCCO2

InChIKey

DSFHXKRFDFROER-UHFFFAOYSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names

1,4,7,10,13,16-Benzohexaoxacyclooctadecin, 2,3,5,6,8,9,11,12,14,15-decahydro-
2,3,5,6,8,9,11,12,14,15-Decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin
2,3-Benzo-1,4,7,10,13,16-hexaoxacyclooctadeca-2-ene
2,3-Benzo-18-crown-6
Monobenzo-18-crown-6
Benzo18C6
18-Benzo-6-crown ether
2,5,8,11,14,17-Hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene
Benzo-18-crown 6-Ether

Work with Benzo-18-crown-6

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzo-15-crown-514098-44-3100 % similar Benzo-12-crown-414174-08-4100 % similar Dibenzo-24-crown-814174-09-5100 % similar Dibenzo-18-crown-614187-32-7100 % similar Dibenzo-30-crown-1017455-25-3100 % similar Benzodioxan493-09-482 % similar 1,3-Benzodioxole274-09-955 % similar 1,2-Diethoxybenzene2050-46-655 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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