Diethyl Sulfate

CAS: 64-67-5 · C4H10O4S

2D Structure

Loading 3D structure...

CAS Registry Number

64-67-5

SMILES

CCOS(=O)(=O)OCC

InChI Key

DENRZWYUOJLTMF-UHFFFAOYSA-N

InChI

InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	154.19 g/mol	CAS Common Chemistry
	154.18699999999998 g/mol	RDKit
	154.187 g/mol	RDKit
	154.18 g/mol	chempirical lib
Density	1.17 g/cm³	CAS Common Chemistry
	1.172 g/cm3 @ 25 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/Diethyl_sulfate	CAS Common Chemistry
Boiling Point	208 °C	CAS Common Chemistry
Canonical SMILES	O=S(=O)(OCC)OCC	CAS Common Chemistry
InChI	InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3	CAS Common Chemistry
InChI Key	InChIKey=DENRZWYUOJLTMF-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	-25 °C	CAS Common Chemistry
Name	Diethyl sulfate	CAS Common Chemistry
Heavy Atom Count	9	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	4	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	52.60000000000001 Å²	RDKit
	52.6 Å²	RDKit
LogP	0.30420000000000014	RDKit
	0.3042	RDKit
Molar Refractivity	32.17179999999999 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	154.0299798 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.

Convert

MW = 154.19 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol) Volume (mL)