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Methyl Isobutyrate
CAS: 547-63-7 | C5H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
547-63-7
Molecular Formula:
C5H10O2
Molecular Weight:
102.133 g/mol
Names and Synonyms:
Methyl Isobutyrate
2-Methylpropionic acid methyl ester
NSC 126780
Methyl 2,2-dimethylacetate
2-Methylpropanoic acid methyl ester
Methyl 2-methylpropanoate
Methyl 2-methylpropionate
Methyl isobutyrate
Isobutyric acid, methyl ester
Propanoic acid, 2-methyl-, methyl ester
Identifiers:
SMILES:
COC(=O)C(C)C
InChI:
InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 102.13 g/mol | Legacy Database |
| density | 0.91 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_isobutyrate None | Legacy Database |
| cas-boiling-point | 92.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC)C(C)C None | Legacy Database |
| cas-density | 0.91131 g/cm3 @ Temp: 40 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BHIWKHZACMWKOJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -84.7 °C None | Legacy Database |
| cas-name | Methyl isobutyrate None | Legacy Database |
| wikipedia-name | Methyl isobutyrate None | Legacy Database |
| LogP | 0.8153999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.133 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.853999999999985 | RDKit |
