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1,3-Dimethyl 2-(2-Methylpropyl)Propanedioate
CAS: 39520-24-6 | C9H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39520-24-6
Molecular Formula:
C9H16O4
Molecular Mass:
188.22 g/mol
Names and Synonyms:
1,3-Dimethyl 2-(2-Methylpropyl)Propanedioate
Propanedioic acid, 2-(2-methylpropyl)-, 1,3-dimethyl ester
Propanedioic acid, (2-methylpropyl)-, dimethyl ester
1,3-Dimethyl 2-(2-methylpropyl)propanedioate
Dimethyl isobutylmalonate
Dimethyl 2-isobutylmalonate
Identifiers:
SMILES:
COC(=O)C(CC(C)C)C(=O)OC
InChI:
InChI=1S/C9H16O4/c1-6(2)5-7(8(10)12-3)9(11)13-4/h6-7H,5H2,1-4H3
Key Properties
Boiling Point
101 °C @ Press: 13 Torr
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 | 188.22 g/mol | CAS Common Chemistry |
| 188.22299999999996 g/mol | RDKit | |
| 188.104858992 g/mol | RDKit | |
| Boiling Point | 101 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(C(=O)OC)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O4/c1-6(2)5-7(8(10)12-3)9(11)13-4/h6-7H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GAZFDPSEEIVCEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dimethyl 2-(2-methylpropyl)propanedioate | 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 |
| LogP | 0.9946999999999999 | RDKit |
| Molar Refractivity | 46.977000000000025 | RDKit |
