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Molecule
P-Dioxanone
CAS: 3041-16-5 · C4H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3041-16-5
- Molecular Formula
- C4H6O3
- Molecular Mass
- 102.09 g/mol
Identifiers
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
Names and Synonyms
- P-Dioxanone Synonym
- 1,4-Dioxan-2-one Synonym
- p-Dioxan-2-one Synonym
- Acetic acid, (2-hydroxyethoxy)-, δ-lactone Synonym
- p-Dioxanone Synonym
- 2-Oxo-1,4-dioxane Synonym
- 2-p-Dioxanone Synonym
- Dioxanone Synonym
- NSC 60534 Synonym
All Properties
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 Ų | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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Quick conversion
MW = 102.09 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O3.
