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Molecule
2,2,5-Trimethyl-1,3-Dioxane-4,6-Dione
CAS: 3709-18-0 · C7H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3709-18-0
- Molecular Formula
- C7H10O4
- Molecular Mass
- 158.15 g/mol
Identifiers
CAS Registry Number
3709-18-0
SMILES
CC1C(=O)OC(C)(C)OC1=O
InChI Key
KJMCAXYHYPDRAV-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O4/c1-4-5(8)10-7(2,3)11-6(4)9/h4H,1-3H3
Names and Synonyms
- 2,2,5-Trimethyl-1,3-Dioxane-4,6-Dione Systematic Name
- 1,3-Dioxane-4,6-dione, 2,2,5-trimethyl- Synonym
- Malonic acid, methyl-, cyclic isopropylidene ester Synonym
- Malonic acid, methyl-, monoisopropylidene cyclic ester Synonym
- 2,2,5-Trimethyl-1,3-dioxane-4,6-dione Synonym
- 2,2,5-Trimethyl-m-dioxane-4,6-dione Synonym
- Methyl Meldrum's acid Synonym
- 2,2,5-Trimethyl-1,3-dioxan-4,6-dione Synonym
- NSC 233870 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.15 g/mol | CAS Common Chemistry |
| 158.153 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(OC(=O)C1C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O4/c1-4-5(8)10-7(2,3)11-6(4)9/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KJMCAXYHYPDRAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | 2,2,5-Trimethyl-1,3-dioxane-4,6-dione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 0.4585999999999999 | RDKit |
| 0.4586 | RDKit | |
| Molar Refractivity | 35.427 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 158.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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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MW = 158.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O4.
