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Molecule
(±)-Methyl 2-Methylbutanoate
CAS: 868-57-5 · C6H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 868-57-5
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
868-57-5
SMILES
CCC(C)C(=O)OC
InChI Key
OCWLYWIFNDCWRZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3
Names and Synonyms
- (±)-Methyl 2-Methylbutanoate Common Name
- Butanoic acid, 2-methyl-, methyl ester Synonym
- Butyric acid, 2-methyl-, methyl ester Synonym
- Butyric acid, α-methyl-, methyl ester Synonym
- Methyl 2-methylbutyrate Synonym
- Methyl α-methylbutyrate Synonym
- 2-Methylbutanoic acid methyl ester Synonym
- Methyl 2-methylbutanoate Synonym
- Methyl α-methylbutanoate Synonym
- α-Methylbutyric acid methyl ester Synonym
- Methyl anteisovalerate Synonym
- Methyl dl-α-methylbutyrate Synonym
- (±)-Methyl α-methylbutyrate Synonym
- (±)-Methyl 2-methylbutanoate Synonym
- Methyl (±)-2-methylbutanoate Synonym
- 2-Methylbutyric acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8757 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 112-115 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OCWLYWIFNDCWRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (±)-Methyl 2-methylbutanoate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.2055 | RDKit |
| Molar Refractivity | 31.470999999999982 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 116.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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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MW = 116.16 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
