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Molecule
Methyl Isovalerate
CAS: 556-24-1 · C6H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 556-24-1
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
556-24-1
SMILES
COC(=O)CC(C)C
InChI Key
OQAGVSWESNCJJT-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
Names and Synonyms
- Methyl Isovalerate Common Name
- Butanoic acid, 3-methyl-, methyl ester Synonym
- Isovaleric acid, methyl ester Synonym
- Methyl isovalerate Synonym
- Methyl iso-valerate Synonym
- Methyl isopentanoate Synonym
- Methyl 3-methylbutanoate Synonym
- Methyl 3-methylbutyrate Synonym
- Isopentanoic acid methyl ester Synonym
- 3-Methylbutanoic acid methyl ester Synonym
- 3-Methyl-butyric acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9436 g/cm3 @ 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 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...
10 ppm
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8
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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 = 116.16 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
