P-Dioxanone

CAS: 3041-16-5 | C4H6O3

2D Structure

Loading 3D structure...

CAS Registry Number

3041-16-5

SMILES

O=C1COCCO1

InChI Key

VPVXHAANQNHFSF-UHFFFAOYSA-N

InChI

InChI=1S/C4H6O3/c5-4-3-6-1-2-7-4/h1-3H2

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	102.09 g/mol	CAS Common Chemistry
	102.089 g/mol	RDKit
Density	1.27 g/cm³	CAS Common Chemistry
	1.2664 g/cm3 @ 30 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/P-Dioxanone	CAS Common Chemistry
Boiling Point	213 °C	CAS Common Chemistry
Canonical SMILES	O=C1OCCOC1	CAS Common Chemistry
InChI	InChI=1S/C4H6O3/c5-4-3-6-1-2-7-4/h1-3H2	CAS Common Chemistry
InChI Key	InChIKey=VPVXHAANQNHFSF-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	26.7 °C	CAS Common Chemistry
Name	Dioxanone	CAS Common Chemistry
	p-Dioxanone	CAS Common Chemistry
Heavy Atom Count	7	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	35.53 Å²	RDKit
LogP	-0.4401999999999999	RDKit
	-0.4402	RDKit
Molar Refractivity	21.77799999999999 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.75	RDKit
Exact Mass	102.031694052 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 C4H6O3.