chempirical

1-Nitrobutane

C4H9NO2CAS 627-05-4103.12 g/mol

Open in Covalent MOL file
N+OO−
Nitro

Properties

Molecular formula
C4H9NO2
Molar mass
103.12 g/mol
Exact mass
103.0633 Da
Density
0.972 g/mL (at 20 °C)
Melting point
−81.33 °C
Boiling point
153 °C
logP
1.06Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
627-05-4
SMILES
CCCC[N+](=O)[O-]
InChIKey
NALZTFARIYUCBY-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3

Weigh it out

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

Names and synonyms

2 names
  • Butane, 1-nitro-
  • NSC 3648

Work with 1-Nitrobutane

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

1-Nitropropane108-03-271 % similar Nitroethane79-24-348 % similar Tetrabutylammonium nitrate1941-27-141 % similar Butyl nitrate928-45-041 % similar Amyl nitrate1002-16-040 % similar Beta-nitropropionic acid504-88-137 % similar Bromonitromethane563-70-236 % similar Pentane109-66-035 % 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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