Amyl Nitrite

CAS: 463-04-7 | C5H11NO2

2D Structure

Loading 3D structure...

CAS Registry Number

463-04-7

SMILES

CCCCCON=O

InChI Key

CSDTZUBPSYWZDX-UHFFFAOYSA-N

InChI

InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	117.15 g/mol	CAS Common Chemistry
	117.148 g/mol	RDKit
Boiling Point	104.5 °C	CAS Common Chemistry
Canonical SMILES	O=NOCCCCC	CAS Common Chemistry
InChI	InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=CSDTZUBPSYWZDX-UHFFFAOYSA-N	CAS Common Chemistry
Name	Amyl nitrite	CAS Common Chemistry
Heavy Atom Count	8	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	5	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	38.66 Å²	RDKit
LogP	1.8745999999999998	RDKit
	1.8746	RDKit
Molar Refractivity	31.271999999999988 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	117.078978592 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 C5H11NO2.