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Propanedioic Acid, 2-(3-Methylbutyl)-, 1,3-Diethyl Ester
CAS: 5398-08-3 | C12H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5398-08-3
Molecular Formula:
C12H22O4
Molecular Mass:
230.30 g/mol
Names and Synonyms:
Propanedioic Acid, 2-(3-Methylbutyl)-, 1,3-Diethyl Ester
Propanedioic acid, 2-(3-methylbutyl)-, 1,3-diethyl ester
Malonic acid, isopentyl-, diethyl ester
Propanedioic acid, (3-methylbutyl)-, diethyl ester
Diethyl isoamylmalonate
Diethyl 3-methylbutylmalonate
Diethyl isopentylmalonate
Diethyl 2-isopentylmalonate
(3-Methylbutyl)propanedioic acid diethyl ester
NSC 4569
1,3-Diethyl 2-(3-methylbutyl)propanedioate
Identifiers:
SMILES:
CCOC(=O)C(CCC(C)C)C(=O)OCC
InChI:
InChI=1S/C12H22O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h9-10H,5-8H2,1-4H3
Key Properties
Boiling Point
241 °C
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 | 230.30 g/mol | CAS Common Chemistry |
| 230.30399999999995 g/mol | RDKit | |
| 230.151809184 g/mol | RDKit | |
| Boiling Point | 241 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h9-10H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MPJCIHOJXMCSIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanedioic acid, 2-(3-methylbutyl)-, 1,3-diethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 2.165 | RDKit |
| Molar Refractivity | 60.828000000000046 | RDKit |
