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Mono-Tert-Butyl Malonate
CAS: 40052-13-9 | C7H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40052-13-9
Molecular Formula:
C7H12O4
Molecular Mass:
160.17 g/mol
Names and Synonyms:
Mono-Tert-Butyl Malonate
Propanedioic acid, 1-(1,1-dimethylethyl) ester
Propanedioic acid, mono(1,1-dimethylethyl) ester
tert-Butyl hydrogen malonate
Mono-tert-butyl malonate
Malonic acid tert-butyl monoester
Malonic acid mono-tert-butyl ester
2-(tert-Butoxycarbonyl)acetic acid
3-tert-Butoxy-3-oxopropanoic acid
3-tert-Butoxy-3-oxopropionic acid
3-[(2-Methylpropan-2-yl)oxy]-3-oxopropanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(=O)CC(=O)O
InChI:
InChI=1S/C7H12O4/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H,8,9)
Key Properties
Boiling Point
90 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
19-20 °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 | 160.17 g/mol | CAS Common Chemistry |
| 160.16899999999998 g/mol | RDKit | |
| 160.073558864 g/mol | RDKit | |
| Boiling Point | 90 °C @ Press: 2 Torr | CAS Common Chemistry |
| 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 |
| LogP | 0.8028 | RDKit |
| Molar Refractivity | 38.0978 | RDKit |
