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Molecule
Meldrum'S Acid
CAS: 2033-24-1 · C6H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2033-24-1
- Molecular Formula
- C6H8O4
- Molecular Mass
- 144.13 g/mol
Identifiers
CAS Registry Number
2033-24-1
SMILES
CC1(C)OC(=O)CC(=O)O1
InChI Key
GXHFUVWIGNLZSC-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O4/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3
Names and Synonyms
- Meldrum'S Acid Synonym
- 1,3-Dioxane-4,6-dione, 2,2-dimethyl- Synonym
- Malonic acid, cyclic isopropylidene ester Synonym
- 2,2-Dimethyl-1,3-dioxane-4,6-dione Synonym
- Meldrum's acid Synonym
- 2,2-Propanediol cyclic malonate Synonym
- Cyclic isopropylidene malonate Synonym
- 2,2-Dimethyl-m-dioxane-4,6-dione Synonym
- Isopropylidene malonate Synonym
- 2,2-Dimethyl-4,6-dioxo-1,3-dioxane Synonym
- Meldrumic acid Synonym
- 2,2-Dimethyl-1,3-dioxan-4,6-dione Synonym
- NSC 688343 Synonym
- NSC 71902 Synonym
- N,N-Dimethyl-1-4-aminobilidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.13 g/mol | CAS Common Chemistry |
| 144.126 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Meldrum%27s_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(OC(=O)C1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O4/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GXHFUVWIGNLZSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C | CAS Common Chemistry |
| Name | 2,2-Dimethyl-1,3-dioxane-4,6-dione | CAS Common Chemistry |
| Meldrum's acid | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 0.2125999999999999 | RDKit |
| 0.2126 | RDKit | |
| Molar Refractivity | 30.87999999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 144.042258736 g/mol | RDKit |
| Boiling Point | 116-120 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 144.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O4.
