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Molecule
1-(1,1-Dimethylethyl) 3-Methyl Propanedioate
CAS: 42726-73-8 · C8H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42726-73-8
- Molecular Formula
- C8H14O4
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
42726-73-8
SMILES
COC(=O)CC(=O)OC(C)(C)C
InChI Key
XPSYZCWYRWHVCC-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4/c1-8(2,3)12-7(10)5-6(9)11-4/h5H2,1-4H3
Names and Synonyms
- 1-(1,1-Dimethylethyl) 3-Methyl Propanedioate Synonym
- Propanedioic acid, 1-(1,1-dimethylethyl) 3-methyl ester Synonym
- Propanedioic acid, 1,1-dimethylethyl methyl ester Synonym
- Malonic acid, tert-butyl methyl ester Synonym
- 1-(1,1-Dimethylethyl) 3-methyl propanedioate Synonym
- Methyl tert-butyl malonate Synonym
- tert-Butyl methyl malonate Synonym
- Malonic acid methyl tert-butyl ester Synonym
- 3-O-tert-Butyl 1-O-methyl propanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.196 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.02 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)CC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O4/c1-8(2,3)12-7(10)5-6(9)11-4/h5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XPSYZCWYRWHVCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-120 °C @ Solvent: Cyclohexane | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 3-methyl propanedioate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 0.8911999999999998 | RDKit |
| 0.8912 | RDKit | |
| Molar Refractivity | 42.478000000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 174.089208928 g/mol | RDKit |
| Boiling Point | 83-84 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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20
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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 = 174.20 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O4.
