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Molecule
1-Methyl 2,2-Dimethylbutanedioate
CAS: 32980-26-0 · C7H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 32980-26-0
- Molecular Formula
- C7H12O4
- Molecular Mass
- 160.17 g/mol
Identifiers
CAS Registry Number
32980-26-0
SMILES
COC(=O)C(C)(C)CC(=O)O
InChI Key
NENLLFGJFVVZEU-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O4/c1-7(2,4-5(8)9)6(10)11-3/h4H2,1-3H3,(H,8,9)
Names and Synonyms
- 1-Methyl 2,2-Dimethylbutanedioate Systematic Name
- Butanedioic acid, 2,2-dimethyl-, 1-methyl ester Synonym
- Succinic acid, 2,2-dimethyl-, 1-methyl ester Synonym
- 1-Methyl 2,2-dimethylbutanedioate Synonym
- 3-Carbomethoxy-3-methylbutanoic acid Synonym
- 1-Methyl 2,2-dimethylsuccinate Synonym
- 2,2-Dimethylbutanedioic acid 1-methyl ester Synonym
- 4-Methoxy-3,3-dimethyl-4-oxobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.169 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(C(=O)OC)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O4/c1-7(2,4-5(8)9)6(10)11-3/h4H2,1-3H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=NENLLFGJFVVZEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-41 °C | CAS Common Chemistry |
| Name | 1-Methyl 2,2-dimethylbutanedioate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 0.6602999999999999 | RDKit |
| 0.6603 | RDKit | |
| Molar Refractivity | 38.0498 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 160.073558864 g/mol | RDKit |
| Boiling Point | 104 °C @ 1.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 160.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O4.
