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Molecule
Diisopropyl Malonate
CAS: 13195-64-7 · C9H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13195-64-7
- Molecular Formula
- C9H16O4
- Molecular Mass
- 188.22 g/mol
Identifiers
CAS Registry Number
13195-64-7
SMILES
CC(C)OC(=O)CC(=O)OC(C)C
InChI Key
QRVSDVDFJFKYKA-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O4/c1-6(2)12-8(10)5-9(11)13-7(3)4/h6-7H,5H2,1-4H3
Names and Synonyms
- Diisopropyl Malonate Common Name
- Propanedioic acid, 1,3-bis(1-methylethyl) ester Synonym
- Malonic acid, diisopropyl ester Synonym
- Propanedioic acid, bis(1-methylethyl) ester Synonym
- Diisopropyl malonate Synonym
- NSC 406716 Synonym
- Diisopropyl propanedioic acid Synonym
- 1,3-Bis(propan-2-yl) propanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.22 g/mol | CAS Common Chemistry |
| 188.22299999999998 g/mol | RDKit | |
| 188.223 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)C)CC(=O)OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O4/c1-6(2)12-8(10)5-9(11)13-7(3)4/h6-7H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QRVSDVDFJFKYKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | Diisopropyl malonate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 1.2796999999999998 | RDKit |
| 1.2797 | RDKit | |
| Molar Refractivity | 47.07300000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 188.104858992 g/mol | RDKit |
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 = 188.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
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Propanedioic acid, 1-(1,1-dimethylethyl) 3-ethyl ester
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Heptanedioic acid, 1-ethyl ester
CAS 33018-91-6
