Butyl Isocyanide

CAS: 2769-64-4 | C5H9N

2D Structure

Loading 3D structure...

CAS Registry Number

2769-64-4

SMILES

[C-]#[N+]CCCC

InChI Key

FSBLVBBRXSCOKU-UHFFFAOYSA-N

InChI

InChI=1S/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	83.13 g/mol	CAS Common Chemistry
	83.134 g/mol	RDKit
Boiling Point	120 °C	CAS Common Chemistry
Canonical SMILES	[C-]#[N+]CCCC	CAS Common Chemistry
InChI	InChI=1S/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=FSBLVBBRXSCOKU-UHFFFAOYSA-N	CAS Common Chemistry
Name	Butyl isocyanide	CAS Common Chemistry
Heavy Atom Count	6	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	4.36 Å²	RDKit
LogP	1.7057900000000001	RDKit
	1.7058	RDKit
Molar Refractivity	26.37699999999999 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.8	RDKit
Exact Mass	83.073499288 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C5H9N.