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P-Dioxanone
CAS: 3041-16-5 | C4H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3041-16-5
Molecular Formula:
C4H6O3
Molecular Weight:
102.089 g/mol
Names and Synonyms:
P-Dioxanone
1,4-Dioxan-2-one
p-Dioxan-2-one
Acetic acid, (2-hydroxyethoxy)-, δ-lactone
p-Dioxanone
2-Oxo-1,4-dioxane
2-p-Dioxanone
Dioxanone
NSC 60534
Identifiers:
SMILES:
O=C1COCCO1
InChI:
InChI=1S/C4H6O3/c5-4-3-6-1-2-7-4/h1-3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.089 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.4401999999999999 | RDKit |
| molecular_mass | 102.09 g/mol | Legacy Database |
| density | 1.27 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/P-Dioxanone None | Legacy Database |
| cas-boiling-point | 213 °C None | Legacy Database |
| cas-canonical-smile | O=C1OCCOC1 None | Legacy Database |
| cas-density | 1.2664 g/cm3 @ Temp: 30 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O3/c5-4-3-6-1-2-7-4/h1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VPVXHAANQNHFSF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 26.7 °C None | Legacy Database |
| cas-name | Dioxanone None | Legacy Database |
| wikipedia-name | p-Dioxanone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.77799999999999 | RDKit |
