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1,3-Diethyl 2-(1-Methylpropyl)Propanedioate
CAS: 83-27-2 | C11H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83-27-2
Molecular Formula:
C11H20O4
Molecular Mass:
216.28 g/mol
Names and Synonyms:
1,3-Diethyl 2-(1-Methylpropyl)Propanedioate
Propanedioic acid, 2-(1-methylpropyl)-, 1,3-diethyl ester
Malonic acid, sec-butyl-, diethyl ester
Propanedioic acid, (1-methylpropyl)-, diethyl ester
1,3-Diethyl 2-(1-methylpropyl)propanedioate
sec-Butylmalonic acid, diethyl ester
Diethyl sec-butylmalonate
(1-Methylpropyl)propanedioic acid diethyl ester
NSC 127865
NSC 30679
NSC 41157
Diethyl 2-sec-butylmalonate
1,3-Diethyl 2-(butan-2-yl)propanedioate
Identifiers:
SMILES:
CCOC(=O)C(C(=O)OCC)C(C)CC
InChI:
InChI=1S/C11H20O4/c1-5-8(4)9(10(12)14-6-2)11(13)15-7-3/h8-9H,5-7H2,1-4H3
Key Properties
Boiling Point
107-108 °C @ Press: 10 Torr
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 | 216.28 g/mol | CAS Common Chemistry |
| 216.27699999999996 g/mol | RDKit | |
| 216.13615912 g/mol | RDKit | |
| Boiling Point | 107-108 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O4/c1-5-8(4)9(10(12)14-6-2)11(13)15-7-3/h8-9H,5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MIIZSUOEOUHAIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-(1-methylpropyl)propanedioate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 1.7749000000000001 | RDKit |
| Molar Refractivity | 56.21100000000004 | RDKit |
