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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
Names and Synonyms:
1,3-Diethyl 2-Ethyl-2-(1-Methylbutyl)Propanedioate
Propanedioic acid, 2-ethyl-2-(1-methylbutyl)-, 1,3-diethyl ester
Malonic acid, ethyl(1-methylbutyl)-, diethyl ester
Propanedioic acid, ethyl(1-methylbutyl)-, diethyl ester
Malonic acid, ethyl(α-methylbutyl)-, diethyl ester
1,3-Diethyl 2-ethyl-2-(1-methylbutyl)propanedioate
NSC 10824
Identifiers:
SMILES:
CCCC(C)C(CC)(C(=O)OCC)C(=O)OCC
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
Key Properties
Boiling Point
120-122 °C @ Press: 8 Torr
CAS Common Chemistry
Density
0.99 g/cm³
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 | 258.36 g/mol | CAS Common Chemistry |
| 258.35799999999995 g/mol | RDKit | |
| 258.183109312 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.986 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 120-122 °C @ Press: 8 Torr | 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 |
| LogP | 2.9452000000000016 | RDKit |
| Molar Refractivity | 70.06200000000005 | RDKit |
