2,2-Diethoxyethanol

CAS: 621-63-6 | C6H14O3

2D Structure

Loading 3D structure...

CAS Registry Number

621-63-6

SMILES

CCOC(CO)OCC

InChI Key

IKKUKDZKIIIKJK-UHFFFAOYSA-N

InChI

InChI=1S/C6H14O3/c1-3-8-6(5-7)9-4-2/h6-7H,3-5H2,1-2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	134.17 g/mol	CAS Common Chemistry
	134.175 g/mol	RDKit
Density	0.98 g/cm³	CAS Common Chemistry
	0.984 g/cm3 @ 22 °C	CAS Common Chemistry
Boiling Point	167 °C	CAS Common Chemistry
Canonical SMILES	OCC(OCC)OCC	CAS Common Chemistry
InChI	InChI=1S/C6H14O3/c1-3-8-6(5-7)9-4-2/h6-7H,3-5H2,1-2H3	CAS Common Chemistry
InChI Key	InChIKey=IKKUKDZKIIIKJK-UHFFFAOYSA-N	CAS Common Chemistry
Name	2,2-Diethoxyethanol	CAS Common Chemistry
Heavy Atom Count	9	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	5	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	38.69 Å²	RDKit
LogP	0.3778000000000001	RDKit
	0.3778	RDKit
Molar Refractivity	34.12579999999999 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	134.094294308 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 C6H14O3.