Propanoic Acid, 2-Cyano-2-Methyl-, Ethyl Ester

CAS: 1572-98-1 | C7H11NO2

2D Structure

Loading 3D structure...

CAS Registry Number

1572-98-1

SMILES

CCOC(=O)C(C)(C)C#N

InChI Key

FYGRPGOHQCPZCV-UHFFFAOYSA-N

InChI

InChI=1S/C7H11NO2/c1-4-10-6(9)7(2,3)5-8/h4H2,1-3H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	141.17 g/mol	CAS Common Chemistry
Density	0.97 g/cm³	CAS Common Chemistry
	0.971 g/cm3 @ 26 °C	CAS Common Chemistry
Boiling Point	185 °C	CAS Common Chemistry
Canonical SMILES	N#CC(C(=O)OCC)(C)C	CAS Common Chemistry
InChI	InChI=1S/C7H11NO2/c1-4-10-6(9)7(2,3)5-8/h4H2,1-3H3	CAS Common Chemistry
InChI Key	InChIKey=FYGRPGOHQCPZCV-UHFFFAOYSA-N	CAS Common Chemistry
Name	Propanoic acid, 2-cyano-2-methyl-, ethyl ester	CAS Common Chemistry
Heavy Atom Count	10	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	50.09 Å²	RDKit
LogP	1.09928	RDKit
	1.0993	RDKit
	1.19	chempirical lib
Molar Refractivity	36.026999999999994 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.