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1,4-Diethyl 2-(2-Oxopropyl)Butanedioate
CAS: 1187-74-2 | C11H18O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1187-74-2
Molecular Formula:
C11H18O5
Molecular Mass:
230.26 g/mol
Names and Synonyms:
1,4-Diethyl 2-(2-Oxopropyl)Butanedioate
Butanedioic acid, 2-(2-oxopropyl)-, 1,4-diethyl ester
Succinic acid, acetonyl-, diethyl ester
Butanedioic acid, (2-oxopropyl)-, diethyl ester
1,4-Diethyl 2-(2-oxopropyl)butanedioate
Diethyl acetonylsuccinate
(2-Oxopropyl)butanedioic acid diethyl ester
Identifiers:
SMILES:
CCOC(=O)CC(CC(C)=O)C(=O)OCC
InChI:
InChI=1S/C11H18O5/c1-4-15-10(13)7-9(6-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3
Key Properties
Boiling Point
135 °C @ Press: 1.3 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 | 230.26 g/mol | CAS Common Chemistry |
| 230.25999999999996 g/mol | RDKit | |
| 230.115423676 g/mol | RDKit | |
| Boiling Point | 135 °C @ Press: 1.3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(C(=O)OCC)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H18O5/c1-4-15-10(13)7-9(6-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AAPVOVKOHNCXJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Diethyl 2-(2-oxopropyl)butanedioate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | 1.0979999999999999 | RDKit |
| Molar Refractivity | 56.671000000000035 | RDKit |
