chempirical

Isobutyl nitrite

C4H9NO2CAS 542-56-3103.12 g/mol

Open in Covalent MOL file
ONO

Properties

Molecular formula
C4H9NO2
Molar mass
103.12 g/mol
Exact mass
103.0633 Da
Density
0.87 g/mL (at 22 °C)
Boiling point
67 °C
logP
1.34Crippen estimate
Polar surface area
38.7 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
542-56-3
SMILES
CC(C)CON=O
InChIKey
APNSGVMLAYLYCT-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3

Weigh it out

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

Names and synonyms

5 names
  • Nitrous acid, 2-methylpropyl ester
  • Nitrous acid, isobutyl ester
  • iso-Butyl nitrite
  • Blackjack
  • 2-Methylpropyl nitrite

Work with Isobutyl nitrite

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Isoamyl nitrite110-46-358 % similar Propyl nitrite543-67-946 % similar Ethyl nitrite109-95-543 % similar Amyl nitrite463-04-741 % similar Triisobutyl phosphate126-71-638 % similar Diisobutyl carbonate539-92-438 % similar Isobutyl formate542-55-238 % similar Tris(2-methylpropyl) phosphite1606-96-838 % similar

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

Same formula

Ethyl N-methylcarbamate105-40-8 β-Aminoisobutyric acid10569-72-9 Ethyl N-hydroxyethanimidate10576-12-2 Dimethylglycine1118-68-9 2-Hydroxy-2-methylpropanamide13027-88-8 N-(2-Hydroxyethyl)acetamide142-26-7 3-Aminoisobutyric acid144-90-1 (+)-α-Aminobutyric acid1492-24-6

Elsewhere

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