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Molecule
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
Identifiers
CAS Registry Number
10420-33-4
SMILES
COC(=O)CC(C(C)=O)C(=O)OC
InChI Key
XREKLQOUFWBSFH-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3
Names and Synonyms
- 1,4-Dimethyl 2-Acetylbutanedioate Systematic Name
- Butanedioic acid, 2-acetyl-, 1,4-dimethyl ester Synonym
- Succinic acid, acetyl-, dimethyl ester Synonym
- Butanedioic acid, acetyl-, dimethyl ester Synonym
- 1,4-Dimethyl 2-acetylbutanedioate Synonym
- Acetylsuccinic acid, dimethyl ester Synonym
- Acetosuccinic acid, dimethyl ester Synonym
- Dimethyl acetylsuccinate Synonym
- Dimethyl 2-acetylsuccinate Synonym
- 2-Acetyl-succinic acid dimethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.18 g/mol | CAS Common Chemistry |
| 188.17899999999997 g/mol | RDKit | |
| 188.179 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 |
| -0.0723 | RDKit | |
| Molar Refractivity | 42.820000000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 188.068473484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 188.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12O5.
