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1-(1,1-Dimethylethyl) 3-Methyl Propanedioate
CAS: 42726-73-8 | C8H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42726-73-8
Molecular Formula:
C8H14O4
Molecular Mass:
174.20 g/mol
Names and Synonyms:
1-(1,1-Dimethylethyl) 3-Methyl Propanedioate
Propanedioic acid, 1-(1,1-dimethylethyl) 3-methyl ester
Propanedioic acid, 1,1-dimethylethyl methyl ester
Malonic acid, tert-butyl methyl ester
1-(1,1-Dimethylethyl) 3-methyl propanedioate
Methyl tert-butyl malonate
tert-Butyl methyl malonate
Malonic acid methyl tert-butyl ester
3-O-tert-Butyl 1-O-methyl propanedioate
Identifiers:
SMILES:
COC(=O)CC(=O)OC(C)(C)C
InChI:
InChI=1S/C8H14O4/c1-8(2,3)12-7(10)5-6(9)11-4/h5H2,1-4H3
Key Properties
Boiling Point
83-84 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
118-120 °C @ Solvent: Cyclohexane
CAS Common Chemistry
Density
1.02 g/cm³
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 | 174.20 g/mol | CAS Common Chemistry |
| 174.196 g/mol | RDKit | |
| 174.089208928 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.02 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 83-84 °C @ Press: 15 Torr | 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 |
| LogP | 0.8911999999999998 | RDKit |
| Molar Refractivity | 42.478000000000016 | RDKit |
