chempirical

Butyl nitrate

C4H9NO3CAS 928-45-0119.12 g/mol

Open in Covalent MOL file
ON+OO−
Nitro

Properties

Molecular formula
C4H9NO3
Molar mass
119.12 g/mol
Exact mass
119.0582 Da
Density
1.1015 g/mL (at 20 °C)
Melting point
below 0 °C
Boiling point
133 °C
logP
0.99Crippen estimate
Polar surface area
52.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
928-45-0
SMILES
CCCCO[N+](=O)[O-]
InChIKey
QQHZPQUHCAKSOL-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3

Weigh it out

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Names and synonyms

2 names
  • Nitric acid, butyl ester
  • n-Butyl nitrate

Work with Butyl nitrate

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

Propyl nitrate627-13-475 % similar Ethylene glycol dinitrate628-96-661 % similar 2-Ethylhexyl nitrate27247-96-755 % similar Ethyl nitrate625-58-154 % similar Diethylene glycol dinitrate693-21-054 % similar Isoamyl nitrate543-87-350 % similar Nitroglycerin55-63-043 % similar Pentaerythritol tetranitrate78-11-543 % similar

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

Same formula

(R)-3-Amino-2-(hydroxymethyl)propanoic acid1217700-75-8 4-Amino-2-hydroxybutanoic acid13477-53-7 Allothreonine144-98-9 2-Methyl-L-serine16820-18-1 Homoserine1927-25-9 D-Allothreonine24830-94-2 L-Allothreonine28954-12-3 4-Amino-3-hydroxybutanoic acid352-21-6

Elsewhere

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