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Butanedioic Acid, 2-Acetyl-, 1,4-Diethyl Ester
CAS: 1115-30-6 | C10H16O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1115-30-6
Molecular Formula:
C10H16O5
Molecular Mass:
216.23 g/mol
Names and Synonyms:
Butanedioic Acid, 2-Acetyl-, 1,4-Diethyl Ester
Butanedioic acid, 2-acetyl-, 1,4-diethyl ester
Succinic acid, acetyl-, diethyl ester
Butanedioic acid, acetyl-, diethyl ester
Diethyl 2-acetylsuccinate
Diethyl acetylsuccinate
Acetylsuccinic acid diethyl ester
Ethyl acetylsuccinate
Diethyl acetosuccinate
NSC 233
2-Acetylsuccinic acid diethyl ester
1,4-Diethyl 2-acetylbutanedioate
Identifiers:
SMILES:
CCOC(=O)CC(C(C)=O)C(=O)OCC
InChI:
InChI=1S/C10H16O5/c1-4-14-9(12)6-8(7(3)11)10(13)15-5-2/h8H,4-6H2,1-3H3
Key Properties
Boiling Point
255 °C
CAS Common Chemistry
Density
1.08 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 | 216.23 g/mol | CAS Common Chemistry |
| 216.23299999999995 g/mol | RDKit | |
| 216.099773612 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0783 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 255 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(C(=O)OCC)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O5/c1-4-14-9(12)6-8(7(3)11)10(13)15-5-2/h8H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DVSDDICSXBCMQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanedioic acid, 2-acetyl-, 1,4-diethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | 0.7079 | RDKit |
| Molar Refractivity | 52.05400000000003 | RDKit |
