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Methyl Isovalerate
CAS: 556-24-1 | C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
556-24-1
Molecular Formula:
C6H12O2
Molecular Mass:
116.16 g/mol
Names and Synonyms:
Methyl Isovalerate
Butanoic acid, 3-methyl-, methyl ester
Isovaleric acid, methyl ester
Methyl isovalerate
Methyl iso-valerate
Methyl isopentanoate
Methyl 3-methylbutanoate
Methyl 3-methylbutyrate
Isopentanoic acid methyl ester
3-Methylbutanoic acid methyl ester
3-Methyl-butyric acid methyl ester
Identifiers:
SMILES:
COC(=O)CC(C)C
InChI:
InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
Key Properties
Boiling Point
116.5 °C
CAS Common Chemistry
Density
0.94 g/cm³
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 | 116.16 g/mol | CAS Common Chemistry |
| 116.083729624 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9436 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 116.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OQAGVSWESNCJJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl isovalerate | 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 | RDKit |
