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(±)-Methyl 2-Methylbutanoate
CAS: 868-57-5 | C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
868-57-5
Molecular Formula:
C6H12O2
Molecular Weight:
116.15999999999998 g/mol
Names and Synonyms:
(±)-Methyl 2-Methylbutanoate
2-Methylbutyric acid methyl ester
Methyl (±)-2-methylbutanoate
(±)-Methyl 2-methylbutanoate
(±)-Methyl α-methylbutyrate
Methyl dl-α-methylbutyrate
Methyl anteisovalerate
α-Methylbutyric acid methyl ester
Methyl α-methylbutanoate
Methyl 2-methylbutanoate
2-Methylbutanoic acid methyl ester
Methyl α-methylbutyrate
Methyl 2-methylbutyrate
Butyric acid, α-methyl-, methyl ester
Butyric acid, 2-methyl-, methyl ester
Butanoic acid, 2-methyl-, methyl ester
Identifiers:
SMILES:
CCC(C)C(=O)OC
InChI:
InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3
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 | 116.16 g/mol | Legacy Database |
| density | 0.88 g/cm³ | Legacy Database |
| cas-boiling-point | 112-115 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC)C(C)CC None | Legacy Database |
| cas-density | 0.8757 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OCWLYWIFNDCWRZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | (±)-Methyl 2-methylbutanoate None | Legacy Database |
| LogP | 1.2055 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.15999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 31.470999999999982 | RDKit |
