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Molecule
1,3-Bis(1,1-Dimethylethyl) Propanedioate
CAS: 541-16-2 · C11H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 541-16-2
- Molecular Formula
- C11H20O4
- Molecular Mass
- 216.28 g/mol
Identifiers
CAS Registry Number
541-16-2
SMILES
CC(C)(C)OC(=O)CC(=O)OC(C)(C)C
InChI Key
CLPHAYNBNTVRDI-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3
Names and Synonyms
- 1,3-Bis(1,1-Dimethylethyl) Propanedioate Systematic Name
- Propanedioic acid, 1,3-bis(1,1-dimethylethyl) ester Synonym
- Malonic acid, di-tert-butyl ester Synonym
- Propanedioic acid, bis(1,1-dimethylethyl) ester Synonym
- 1,3-Bis(1,1-dimethylethyl) propanedioate Synonym
- Di-tert-butyl malonate Synonym
- tert-Butyl malonate Synonym
- Bis(1,1-dimethylethyl) malonate Synonym
- di-tert-butyl propanedioate Synonym
- 1,3-Di-tert-butyl propanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.28 g/mol | CAS Common Chemistry |
| 216.27699999999996 g/mol | RDKit | |
| 216.277 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)CC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CLPHAYNBNTVRDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -6 °C | CAS Common Chemistry |
| Name | 1,3-Bis(1,1-dimethylethyl) propanedioate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.0599 | RDKit |
| Molar Refractivity | 56.307000000000045 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 216.13615912 g/mol | RDKit |
| Boiling Point | 101.5-102 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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 = 216.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O4.
