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Molecule
1,3-Diethyl 2-Ethyl-2-(1-Methylbutyl)Propanedioate
CAS: 76-72-2 · C14H26O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76-72-2
- Molecular Formula
- C14H26O4
- Molecular Mass
- 258.36 g/mol
Identifiers
CAS Registry Number
76-72-2
SMILES
CCCC(C)C(CC)(C(=O)OCC)C(=O)OCC
InChI Key
ZQGOJSLHZOKIBV-UHFFFAOYSA-N
InChI
InChI=1S/C14H26O4/c1-6-10-11(5)14(7-2,12(15)17-8-3)13(16)18-9-4/h11H,6-10H2,1-5H3
Names and Synonyms
- 1,3-Diethyl 2-Ethyl-2-(1-Methylbutyl)Propanedioate Systematic Name
- Propanedioic acid, 2-ethyl-2-(1-methylbutyl)-, 1,3-diethyl ester Synonym
- Malonic acid, ethyl(1-methylbutyl)-, diethyl ester Synonym
- Propanedioic acid, ethyl(1-methylbutyl)-, diethyl ester Synonym
- Malonic acid, ethyl(α-methylbutyl)-, diethyl ester Synonym
- 1,3-Diethyl 2-ethyl-2-(1-methylbutyl)propanedioate Synonym
- NSC 10824 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 | 0.99 g/cm³ | CAS Common Chemistry |
| 0.986 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)(CC)C(C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H26O4/c1-6-10-11(5)14(7-2,12(15)17-8-3)13(16)18-9-4/h11H,6-10H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQGOJSLHZOKIBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-ethyl-2-(1-methylbutyl)propanedioate | 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 |
| Boiling Point | 120-122 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
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| 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 = 258.36 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H26O4.
