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Molecule
Propanedioic Acid, 2-(3-Methylbutyl)-, 1,3-Diethyl Ester
CAS: 5398-08-3 · C12H22O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5398-08-3
- Molecular Formula
- C12H22O4
- Molecular Mass
- 230.30 g/mol
Identifiers
CAS Registry Number
5398-08-3
SMILES
CCOC(=O)C(CCC(C)C)C(=O)OCC
InChI Key
MPJCIHOJXMCSIM-UHFFFAOYSA-N
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
Names and Synonyms
- Propanedioic Acid, 2-(3-Methylbutyl)-, 1,3-Diethyl Ester Synonym
- Propanedioic acid, 2-(3-methylbutyl)-, 1,3-diethyl ester Synonym
- Malonic acid, isopentyl-, diethyl ester Synonym
- Propanedioic acid, (3-methylbutyl)-, diethyl ester Synonym
- Diethyl isoamylmalonate Synonym
- Diethyl 3-methylbutylmalonate Synonym
- Diethyl isopentylmalonate Synonym
- Diethyl 2-isopentylmalonate Synonym
- (3-Methylbutyl)propanedioic acid diethyl ester Synonym
- NSC 4569 Synonym
- 1,3-Diethyl 2-(3-methylbutyl)propanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.30 g/mol | CAS Common Chemistry |
| 230.30399999999995 g/mol | RDKit | |
| 230.304 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 |
| 52.6 Ų | RDKit | |
| LogP | 2.165 | RDKit |
| Molar Refractivity | 60.828000000000046 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 230.151809184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 230.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O4.
