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Molecule
Methyl Isobutyrate
CAS: 547-63-7 · C5H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 547-63-7
- Molecular Formula
- C5H10O2
- Molecular Mass
- 102.13 g/mol
Identifiers
CAS Registry Number
547-63-7
SMILES
COC(=O)C(C)C
InChI Key
BHIWKHZACMWKOJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3
Names and Synonyms
- Methyl Isobutyrate Common Name
- Propanoic acid, 2-methyl-, methyl ester Synonym
- Isobutyric acid, methyl ester Synonym
- Methyl isobutyrate Synonym
- Methyl 2-methylpropionate Synonym
- Methyl 2-methylpropanoate Synonym
- 2-Methylpropanoic acid methyl ester Synonym
- Methyl 2,2-dimethylacetate Synonym
- NSC 126780 Synonym
- 2-Methylpropionic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.13 g/mol | CAS Common Chemistry |
| 102.133 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.91131 g/cm3 @ 40 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_isobutyrate | CAS Common Chemistry |
| Boiling Point | 92.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BHIWKHZACMWKOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -84.7 °C | CAS Common Chemistry |
| Name | Methyl isobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.8153999999999999 | RDKit |
| 0.8154 | RDKit | |
| Molar Refractivity | 26.853999999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 102.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 102.13 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O2.
