2-Dimethylaminoethyl Benzoate

CAS: 2208-05-1 | C11H15NO2

2D Structure

Loading 3D structure...

CAS Registry Number

2208-05-1

SMILES

CN(C)CCOC(=O)c1ccccc1

InChI Key

KJSGODDTWRXQRH-UHFFFAOYSA-N

InChI

InChI=1S/C11H15NO2/c1-12(2)8-9-14-11(13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	193.25 g/mol	CAS Common Chemistry
	193.246 g/mol	RDKit
Canonical SMILES	O=C(OCCN(C)C)C=1C=CC=CC1	CAS Common Chemistry
InChI	InChI=1S/C11H15NO2/c1-12(2)8-9-14-11(13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3	CAS Common Chemistry
InChI Key	InChIKey=KJSGODDTWRXQRH-UHFFFAOYSA-N	CAS Common Chemistry
Name	2-Dimethylaminoethyl benzoate	CAS Common Chemistry
Heavy Atom Count	14	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	4	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	29.54 Å²	RDKit
	29.31 Å²	chempirical lib
LogP	1.4049999999999998	RDKit
	1.405	RDKit
Molar Refractivity	55.27850000000004 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.3636	RDKit
	0.36	chempirical lib
Exact Mass	193.11027872 g/mol	RDKit
Boiling Point	152-154 °C @ 3 Torr	CAS Common Chemistry

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 C11H15NO2.