Isobutyl nitrite
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
- Flash point
- -23.3 °C
- Water solubility
- miscible
- logP
- 1.34Crippen estimate
- Polar surface area
- 38.7 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 3
Hazards
Danger
- H225 Highly Flammable liquid and vaporFlammable liquids
- H302 Harmful if swallowedAcute toxicity, oral
- H332 Harmful if inhaledAcute toxicity, inhalation
- H341 Suspected of causing genetic defectsGerm cell mutagenicity
- H350 May cause cancerCarcinogenicity
Harmonised EU classification (CLP Annex VI, index 007-017-00-2), via PubChem.
Precautionary statements
P203, P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P317, P318, P330, P370+P378, P403+P235, P405, P501
Identifiers
CAS number
542-56-3SMILES
CC(C)CON=OInChIKey
APNSGVMLAYLYCT-UHFFFAOYSA-NInChI
InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3Weigh 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
Butyl nitrite544-16-142 % similar
Amyl nitrite463-04-741 % similar
Triisobutyl phosphate126-71-638 % similar
Diisobutyl carbonate539-92-438 % similar
Isobutyl formate542-55-238 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.