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Molecule
Propanedioic Acid, 2-Ethyl-2-(3-Methylbutyl)-, 1,3-Diethyl Ester
CAS: 77-24-7 · C14H26O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77-24-7
- Molecular Formula
- C14H26O4
- Molecular Mass
- 258.36 g/mol
Identifiers
CAS Registry Number
77-24-7
SMILES
CCOC(=O)C(CC)(CCC(C)C)C(=O)OCC
InChI Key
BSPKCYBRFKQSDQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H26O4/c1-6-14(10-9-11(4)5,12(15)17-7-2)13(16)18-8-3/h11H,6-10H2,1-5H3
Names and Synonyms
- Propanedioic Acid, 2-Ethyl-2-(3-Methylbutyl)-, 1,3-Diethyl Ester Synonym
- Propanedioic acid, 2-ethyl-2-(3-methylbutyl)-, 1,3-diethyl ester Synonym
- Malonic acid, ethylisopentyl-, diethyl ester Synonym
- Propanedioic acid, ethyl(3-methylbutyl)-, diethyl ester Synonym
- Malonic acid, ethylisoamyl-, diethyl ester Synonym
- Diethyl ethylisoamylmalonate Synonym
- NSC 8721 Synonym
- 1,3-Diethyl 2-ethyl-2-(3-methylbutyl)propanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.36 g/mol | CAS Common Chemistry |
| 258.35799999999995 g/mol | RDKit | |
| 258.358 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.931 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 248-253 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)(CC)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H26O4/c1-6-14(10-9-11(4)5,12(15)17-7-2)13(16)18-8-3/h11H,6-10H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BSPKCYBRFKQSDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116-118 °C | CAS Common Chemistry |
| Name | Propanedioic acid, 2-ethyl-2-(3-methylbutyl)-, 1,3-diethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 2.9452000000000016 | RDKit |
| 2.9452 | RDKit | |
| Molar Refractivity | 70.06200000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 258.183109312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 258.36 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H26O4.
