Butyl Cyanoacetate

CAS: 5459-58-5 | C7H11NO2

2D Structure

Loading 3D structure...

CAS Registry Number

5459-58-5

SMILES

CCCCOC(=O)CC#N

InChI Key

DJACTCNGCHPGOI-UHFFFAOYSA-N

InChI

InChI=1S/C7H11NO2/c1-2-3-6-10-7(9)4-5-8/h2-4,6H2,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	141.17 g/mol	CAS Common Chemistry
Density	1.00 g/cm³	CAS Common Chemistry
	1.0010 g/cm3 @ 20 °C	CAS Common Chemistry
Boiling Point	231 °C	CAS Common Chemistry
Canonical SMILES	N#CCC(=O)OCCCC	CAS Common Chemistry
InChI	InChI=1S/C7H11NO2/c1-2-3-6-10-7(9)4-5-8/h2-4,6H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=DJACTCNGCHPGOI-UHFFFAOYSA-N	CAS Common Chemistry
Name	Butyl cyanoacetate	CAS Common Chemistry
Heavy Atom Count	10	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	4	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	50.09 Å²	RDKit
LogP	1.24338	RDKit
	1.2434	RDKit
	1.19	chempirical lib
Molar Refractivity	36.096999999999994 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.7143	RDKit
	0.71	chempirical lib
Exact Mass	141.078978592 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 C7H11NO2.