Butyl nitrite

C₄H₉NO₂CAS 544-16-1103.12 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₄H₉NO₂
Molar mass: 103.12 g/mol
Exact mass: 103.0633 Da
Boiling point: 78 °C
logP: 1.48Crippen estimate
Polar surface area: 38.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Danger

H225 Highly Flammable liquid and vaporFlammable liquids
H301 Toxic if swallowedAcute toxicity, oral
H331 Toxic if inhaledAcute toxicity, inhalation

Harmonised EU classification (CLP Annex VI, index 007-016-00-7), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P316, P303+P361+P353, P304+P340, P316, P321, P330, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

544-16-1

SMILES

CCCCON=O

InChIKey

JQJPBYFTQAANLE-UHFFFAOYSA-N

InChI

InChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 3.45 (t, J = 7.0 Hz, 2H), 1.60 (quint, J = 7.0 Hz, 2H), 1.27 (sext, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 62.7, 35.4, 19.1, 14.0.

[M + H]+

[M + H]+ Calcd for C4H10NO2 104.0706

[M + Na]+

[M + Na]+ Calcd for C4H9NNaO2 126.0525

[M − H]−

[M − H]− Calcd for C4H8NO2 102.0561

Elemental analysis

Anal. Calcd for C4H9NO2: C, 46.59; H, 8.80; N, 13.58.

Weigh it out

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

Names and synonyms

3 names

Nitrous acid, butyl ester
n-Butyl nitrite
NSC 8426

Reactions

n-Butyl nitriteproduct

Work with 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

Amyl nitrite463-04-786 % similar Propyl nitrite543-67-971 % similar Ethyl nitrite109-95-548 % similar Dibutyl phosphite1809-19-446 % similar Dibutyl ether142-96-145 % similar Isoamyl nitrite110-46-344 % similar Glycol dibutyl ether112-48-143 % similar Diethylene glycol dibutyl ether112-73-243 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl N-methylcarbamate105-40-8 beta-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

PubChem CAS Common Chemistry NIST WebBook