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Molecule
Isobutyl Isovalerate
CAS: 589-59-3 · C9H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 589-59-3
- Molecular Formula
- C9H18O2
- Molecular Mass
- 158.24 g/mol
Identifiers
CAS Registry Number
589-59-3
SMILES
CC(C)COC(=O)CC(C)C
InChI Key
KEBDNKNVCHQIJU-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
Names and Synonyms
- Isobutyl Isovalerate Common Name
- Butanoic acid, 3-methyl-, 2-methylpropyl ester Synonym
- Isovaleric acid, isobutyl ester Synonym
- Isobutyl isovalerate Synonym
- 2-Methylpropyl 3-methylbutyrate Synonym
- 2-Methylpropyl isovalerate Synonym
- Isobutyl 3-methylbutyrate Synonym
- Isobutyl isopentanoate Synonym
- 2-Methylpropyl 3-methylbutanoate Synonym
- Isobutyl 3-methylbutanoate Synonym
- NSC 6993 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.24 g/mol | CAS Common Chemistry |
| 158.24099999999999 g/mol | RDKit | |
| 158.241 g/mol | RDKit | |
| Boiling Point | 168.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KEBDNKNVCHQIJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | Isobutyl isovalerate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2317 | RDKit |
| Molar Refractivity | 45.25200000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 158.130679816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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MW = 158.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18O2.
