chempirical

tert-Butyl nitrite

C4H9NO2CAS 540-80-7103.12 g/mol

Open in Covalent MOL file
ONO

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

Identifiers

CAS number
540-80-7
SMILES
CC(C)(C)ON=O
InChIKey
IOGXOCVLYRDXLW-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3

Weigh 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 Ethyl nitrite109-95-532 % similar Isopropyl nitrite541-42-432 % similar Methyl tert-butyl ether1634-04-432 % similar tert-Butyl hydroperoxide75-91-230 % 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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