Tert-Butyl Isocyanide

CAS: 7188-38-7 | C5H9N

2D Structure

Loading 3D structure...

CAS Registry Number

7188-38-7

SMILES

[C-]#[N+]C(C)(C)C

InChI Key

FAGLEPBREOXSAC-UHFFFAOYSA-N

InChI

InChI=1S/C5H9N/c1-5(2,3)6-4/h1-3H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	83.13 g/mol	CAS Common Chemistry
	83.13399999999999 g/mol	RDKit
	83.134 g/mol	RDKit
Wikipedia Url	https://en.wikipedia.org/wiki/Tert-Butyl_isocyanide	CAS Common Chemistry
Canonical SMILES	[C-]#[N+]C(C)(C)C	CAS Common Chemistry
InChI	InChI=1S/C5H9N/c1-5(2,3)6-4/h1-3H3	CAS Common Chemistry
InChI Key	InChIKey=FAGLEPBREOXSAC-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	148-150 °C	CAS Common Chemistry
Name	tert-Butyl isocyanide	CAS Common Chemistry
Heavy Atom Count	6	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	4.36 Å²	RDKit
LogP	1.70419	RDKit
	1.7042	RDKit
Molar Refractivity	26.354999999999986 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.