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1,4-Dimethyl 2-Acetylbutanedioate
CAS: 10420-33-4 | C8H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10420-33-4
Molecular Formula:
C8H12O5
Molecular Mass:
188.18 g/mol
Names and Synonyms:
1,4-Dimethyl 2-Acetylbutanedioate
Butanedioic acid, 2-acetyl-, 1,4-dimethyl ester
Succinic acid, acetyl-, dimethyl ester
Butanedioic acid, acetyl-, dimethyl ester
1,4-Dimethyl 2-acetylbutanedioate
Acetylsuccinic acid, dimethyl ester
Acetosuccinic acid, dimethyl ester
Dimethyl acetylsuccinate
Dimethyl 2-acetylsuccinate
2-Acetyl-succinic acid dimethyl ester
Identifiers:
SMILES:
COC(=O)CC(C(C)=O)C(=O)OC
InChI:
InChI=1S/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3
Key Properties
Boiling Point
84 °C
CAS Common Chemistry
Melting Point
32-32.5 °C
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 | 188.18 g/mol | CAS Common Chemistry |
| 188.17899999999997 g/mol | RDKit | |
| 188.068473484 g/mol | RDKit | |
| Boiling Point | 84 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC(C(=O)OC)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XREKLQOUFWBSFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32-32.5 °C | CAS Common Chemistry |
| Name | 1,4-Dimethyl 2-acetylbutanedioate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | -0.07230000000000025 | RDKit |
| Molar Refractivity | 42.820000000000014 | RDKit |
