Back to Search
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 Weight:
144.126 g/mol
Names and Synonyms:
Meldrum'S Acid
1,3-Dioxane-4,6-dione, 2,2-dimethyl-
Malonic acid, cyclic isopropylidene ester
2,2-Dimethyl-1,3-dioxane-4,6-dione
Meldrum's acid
2,2-Propanediol cyclic malonate
Cyclic isopropylidene malonate
2,2-Dimethyl-m-dioxane-4,6-dione
Isopropylidene malonate
2,2-Dimethyl-4,6-dioxo-1,3-dioxane
Meldrumic acid
2,2-Dimethyl-1,3-dioxan-4,6-dione
NSC 688343
NSC 71902
N,N-Dimethyl-1-4-aminobilidine
Identifiers:
SMILES:
CC1(C)OC(=O)CC(=O)O1
InChI:
InChI=1S/C6H8O4/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-melting-point | 94 °C None | Legacy Database |
| cas-inchi-key | InChIKey=GXHFUVWIGNLZSC-UHFFFAOYSA-N None | Legacy Database |
| molecular_mass | 144.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Meldrum%27s_acid None | Legacy Database |
| cas-boiling-point | 116-120 °C @ Press: 14 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(OC(=O)C1)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O4/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3 None | Legacy Database |
| LogP | 0.2125999999999999 | RDKit |
| cas-name | 2,2-Dimethyl-1,3-dioxane-4,6-dione None | Legacy Database |
| wikipedia-name | Meldrum's acid None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.126 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.042258736 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.87999999999999 | RDKit |
