1-Butyl-3-methylimidazolium acetate

C₁₀H₁₈N₂O₂CAS 284049-75-8198.27 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₀H₁₈N₂O₂
Molar mass: 198.27 g/mol
Exact mass: 198.1368 Da
logP: -0.13Crippen estimate
Polar surface area: 48.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

284049-75-8

SMILES

CCCCN1C=C[N+](=C1)C.CC(=O)[O-]

InChIKey

BSKSXTBYXTZWFI-UHFFFAOYSA-M

InChI

InChI=1S/C8H15N2.C2H4O2/c1-3-4-5-10-7-6-9(2)8-10;1-2(3)4/h6-8H,3-5H2,1-2H3;1H3,(H,3,4)/q+1;/p-1

Weigh it out

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

Work with 1-Butyl-3-methylimidazolium acetate

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.

Acetic acid64-19-7Free acid (2H3)Acetic (2H)acid1186-52-3Free acid, labelled Potassium acetate127-08-2Salt Aluminium diacetate142-03-0Salt 1-Butyl-3-methylimidazolium hexafluorophosphate174501-64-5Salt Copper(II) acetate142-71-2Salt Lead(II) acetate301-04-2Salt Calcium acetate62-54-4Salt 1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide174899-83-3Salt Mercury(II) acetate1600-27-7Salt 4-Aminophenylmercuric acetate6283-24-5Salt Aluminium triacetate139-12-8Salt

Similar compounds

1-Dodecyl-3-methyl-1H-imidazol-3-ium Chloride114569-84-557 % similar 1-Hexadecyl-3-methylimidazolium bromide132361-22-957 % similar 1-Hexyl-3-methylimidazolium chloride171058-17-657 % similar 1-Decyl-3-methylimidazolium chloride171058-18-757 % similar 1-Decyl-3-methylimidazolium bromide188589-32-457 % similar 1-Tetradecyl-3-methylimidazolium bromide471907-87-657 % similar 1-Methyl-3-N-octylimidazolium bromide61545-99-157 % similar 1-Octyl-3-methylimidazolium chloride64697-40-157 % similar

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

Same formula

1,1-Dimethylethyl 2,6-diazaspiro[3.3]heptane-2-carboxylate1041026-70-3 (1S,4S)-2-Boc-2,5-diazabicyclo[2.2.1]heptane113451-59-5 tert-Butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate hydrochloride134003-84-2 tert-Butyl (3-aminobicyclo[1.1.1]pent-1-yl)carbamate1638767-25-5 2,5-Diaza-bicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester198989-07-0 3,6-Diazabicyclo[3.1.1]heptane-6-carboxylic acid tert-butyl ester869494-16-6

Elsewhere

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