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2,2,5-Trimethyl-1,3-Dioxane-4,6-Dione
CAS: 3709-18-0 | C7H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3709-18-0
Molecular Formula:
C7H10O4
Molecular Mass:
158.15 g/mol
Names and Synonyms:
2,2,5-Trimethyl-1,3-Dioxane-4,6-Dione
1,3-Dioxane-4,6-dione, 2,2,5-trimethyl-
Malonic acid, methyl-, cyclic isopropylidene ester
Malonic acid, methyl-, monoisopropylidene cyclic ester
2,2,5-Trimethyl-1,3-dioxane-4,6-dione
2,2,5-Trimethyl-m-dioxane-4,6-dione
Methyl Meldrum's acid
2,2,5-Trimethyl-1,3-dioxan-4,6-dione
NSC 233870
Identifiers:
SMILES:
CC1C(=O)OC(C)(C)OC1=O
InChI:
InChI=1S/C7H10O4/c1-4-5(8)10-7(2,3)11-6(4)9/h4H,1-3H3
Key Properties
Melting Point
114-115 °C @ Solvent: Chloroform
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.15 g/mol | CAS Common Chemistry |
| 158.153 g/mol | RDKit | |
| 158.0579088 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 |
| Molar Refractivity | 35.427 | RDKit |
