chempirical

tert-Butyl isocyanate

C5H9NOCAS 1609-86-599.13 g/mol

Open in Covalent MOL file
NO
Isocyanate

Properties

Molecular formula
C5H9NO
Molar mass
99.13 g/mol
Exact mass
99.0684 Da
Melting point
85.5 °C
Boiling point
85 °C
logP
1.12Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
1609-86-5
SMILES
CC(C)(C)N=C=O
InChIKey
MGOLNIXAPIAKFM-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO/c1-5(2,3)6-4-7/h1-3H3

Weigh it out

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

Names and synonyms

5 names
  • Propane, 2-isocyanato-2-methyl-
  • Isocyanic acid, tert-butyl ester
  • 2-Isocyanato-2-methylpropane
  • 1,1-Dimethylethyl isocyanate
  • t-Butylisocyanate

Work with tert-Butyl isocyanate

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

N,N′-Methanetetraylbis[2-methyl-2-propanamine]691-24-750 % similar tert-Butyl isothiocyanate590-42-143 % similar Methyl isocyanate624-83-935 % similar Ethyl isocyanate109-90-030 % similar Trimethylsilyl isocyanate1118-02-130 % similar Isopropyl isocyanate1795-48-830 % similar

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

Same formula

2-Ethyl-2-oxazoline10431-98-8 Butyl isocyanate111-36-4 4-Amino-3-penten-2-one1118-66-7 Cyclopentanone oxime1192-28-5 3-Ethoxypropanenitrile2141-62-0 N,N-Dimethylacrylamide2680-03-7 N-Methyl-N-vinylacetamide3195-78-6 1-Pyrrolidinecarboxaldehyde3760-54-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook