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Molecule
Mono-Tert-Butyl Malonate
CAS: 40052-13-9 · C7H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40052-13-9
- Molecular Formula
- C7H12O4
- Molecular Mass
- 160.17 g/mol
Identifiers
CAS Registry Number
40052-13-9
SMILES
CC(C)(C)OC(=O)CC(=O)O
InChI Key
NGGGZUAEOKRHMA-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O4/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H,8,9)
Names and Synonyms
- Mono-Tert-Butyl Malonate Synonym
- Propanedioic acid, 1-(1,1-dimethylethyl) ester Synonym
- Propanedioic acid, mono(1,1-dimethylethyl) ester Synonym
- tert-Butyl hydrogen malonate Synonym
- Mono-tert-butyl malonate Synonym
- Malonic acid tert-butyl monoester Synonym
- Malonic acid mono-tert-butyl ester Synonym
- 2-(tert-Butoxycarbonyl)acetic acid Synonym
- 3-tert-Butoxy-3-oxopropanoic acid Synonym
- 3-tert-Butoxy-3-oxopropionic acid Synonym
- 3-[(2-Methylpropan-2-yl)oxy]-3-oxopropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.16899999999998 g/mol | RDKit | |
| 160.169 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O4/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=NGGGZUAEOKRHMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 19-20 °C | CAS Common Chemistry |
| Name | Mono-tert-butyl malonate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 0.8028 | RDKit |
| Molar Refractivity | 38.0978 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 | 90 °C @ 2 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 |
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200 ppm
180
160
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0 ppm
| 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 = 160.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O4.
