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1,3-Bis(1,1-Dimethylethyl) Propanedioate
CAS: 541-16-2 | C11H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
541-16-2
Molecular Formula:
C11H20O4
Molecular Mass:
216.28 g/mol
Names and Synonyms:
1,3-Bis(1,1-Dimethylethyl) Propanedioate
Propanedioic acid, 1,3-bis(1,1-dimethylethyl) ester
Malonic acid, di-tert-butyl ester
Propanedioic acid, bis(1,1-dimethylethyl) ester
1,3-Bis(1,1-dimethylethyl) propanedioate
Di-tert-butyl malonate
tert-Butyl malonate
Bis(1,1-dimethylethyl) malonate
di-tert-butyl propanedioate
1,3-Di-tert-butyl propanedioate
Identifiers:
SMILES:
CC(C)(C)OC(=O)CC(=O)OC(C)(C)C
InChI:
InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3
Key Properties
Boiling Point
101.5-102 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
-6 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.28 g/mol | CAS Common Chemistry |
| 216.27699999999996 g/mol | RDKit | |
| 216.13615912 g/mol | RDKit | |
| Boiling Point | 101.5-102 °C @ Press: 15 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.0599 | RDKit |
| Molar Refractivity | 56.307000000000045 | RDKit |
