tert-Butyl nitrite
Properties
- Molecular formula
- C4H9NO2
- Molar mass
- 103.12 g/mol
- Exact mass
- 103.0633 Da
- Boiling point
- 63 °C
- logP
- 1.48Crippen estimate
- Polar surface area
- 38.7 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 1
Hazards
Danger
- H225 Highly Flammable liquid and vaporFlammable liquids
- H302 Harmful if swallowedAcute toxicity, oral
- H332 Harmful if inhaledAcute toxicity, inhalation
Harmonised EU classification (CLP Annex VI, index 007-019-00-3), via PubChem.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P317, P330, P370+P378, P403+P235, P501
Identifiers
CAS number
540-80-7SMILES
CC(C)(C)ON=OInChIKey
IOGXOCVLYRDXLW-UHFFFAOYSA-NInChI
InChI=1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- Nitrous acid, 1,1-dimethylethyl ester
- Nitrous acid, tert-butyl ester
- α,α-Dimethylethyl nitrite
- 1,1-Dimethylethyl nitrite
Work with tert-Butyl 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
Di-tert-butyl phosphite13086-84-538 % similar
Methyl nitrite624-91-937 % similar
Di-tert-butyl peroxide110-05-435 % similar
Di-tert-butyl azodicarboxylate870-50-833 % similar
Ethyl nitrite109-95-532 % similar
Isopropyl nitrite541-42-432 % similar
Methyl tert-butyl ether1634-04-432 % similar
t-Butyl hypochlorite507-40-430 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.