1-Octyl-3-methylimidazolium chloride

C12H23ClN2CAS 64697-40-1230.78 g/mol

Open in Covalent MOL file
NN+Cl−

Properties

Molecular formula
C12H23ClN2
Molar mass
230.78 g/mol
Exact mass
230.1550 Da
Density
1.0059 g/mL (at 30 °C)
Melting point
12.26 °C
logP
-0.32Crippen estimate
Polar surface area
8.8 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
7

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 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
64697-40-1
SMILES
CCCCCCCCn1cc[n+](C)c1.[Cl-]
InChIKey
OXFBEEDAZHXDHB-UHFFFAOYSA-M
InChI
InChI=1S/C12H23N2.ClH/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;/h10-12H,3-9H2,1-2H3;1H/q+1;/p-1

Weigh it out

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

Names and synonyms

6 names
  • 1H-Imidazolium, 1-methyl-3-octyl-, chloride (1:1)
  • 1H-Imidazolium, 1-methyl-3-octyl-, chloride
  • 1-Methyl-3-octylimidazolium chloride
  • 1-Methyl-3-octyl-1H-imidazolium chloride
  • 3-Methyl-1-octylimidazolium chloride
  • 1-Methyl-3-n-octylimidazolium Chloride

Work with 1-Octyl-3-methylimidazolium chloride

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

1-Octyl-3-methylimidazolium hexafluorophosphate304680-36-2Salt 1-Methyl-3-N-octylimidazolium bromide61545-99-1Salt

Similar compounds

1-Dodecyl-3-methyl-1H-imidazol-3-ium Chloride114569-84-5100 % similar 1-Hexyl-3-methylimidazolium chloride171058-17-6100 % similar 1-Decyl-3-methylimidazolium chloride171058-18-7100 % similar 1-Butyl-3-methylimidazolium chloride79917-90-187 % similar 1-Hexadecyl-3-methylimidazolium bromide132361-22-982 % similar 1-Decyl-3-methylimidazolium bromide188589-32-482 % similar 1-Tetradecyl-3-methylimidazolium bromide471907-87-682 % similar 1-Hexyl-3-methylimidazolium bromide85100-78-382 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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