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Molecule
Dioxathion
CAS: 78-34-2 · C12H26O6P2S4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78-34-2
- Molecular Formula
- C12H26O6P2S4
- Molecular Mass
- 456.55 g/mol
Identifiers
CAS Registry Number
78-34-2
SMILES
CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC
InChI Key
VBKKVDGJXVOLNE-UHFFFAOYSA-N
InChI
InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3
Names and Synonyms
- Dioxathion Common Name
- Phosphorodithioic acid, SP,SP′-1,4-dioxane-2,3-diyl OP,OP,OP′,OP′-tetraethyl ester Synonym
- Phosphorodithioic acid, S,S′-p-dioxane-2,3-diyl O,O,O′,O′-tetraethyl ester Synonym
- Phosphorodithioic acid, S,S′-1,4-dioxane-2,3-diyl O,O,O′,O′-tetraethyl ester Synonym
- ENT 22,897 Synonym
- 1,4-Dioxan-2,3-diyl bis(O,O-diethyl phosphorothiolothionate) Synonym
- 2,3-p-Dioxanedithiol S,S-bis(O,O-diethyl phosphorodithioate) Synonym
- Dioxathion Synonym
- Hercules 528 Synonym
- Kavadel Synonym
- Navadel Synonym
- Delnav Synonym
- Delnatex Synonym
- AC 528 Synonym
- Dioxation Synonym
- 2,3-Bis(diethoxyphosphinothioylthio)-1,4-dioxane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 456.55 g/mol | CAS Common Chemistry |
| 456.5500000000002 g/mol | RDKit | |
| 456.522 g/mol | chempirical lib | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.257 g/cm3 @ 26 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dioxathion | CAS Common Chemistry |
| Canonical SMILES | S=P(OCC)(OCC)SC1OCCOC1SP(=S)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VBKKVDGJXVOLNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -20 °C | CAS Common Chemistry |
| Name | Dioxathion | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.38000000000001 Ų | RDKit |
| 55.38 Ų | RDKit | |
| LogP | 4.746800000000005 | RDKit |
| 4.7468 | RDKit | |
| Molar Refractivity | 109.73600000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 456.008745812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 456.55 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
