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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
Names and Synonyms:
Isobutyl Isovalerate
Butanoic acid, 3-methyl-, 2-methylpropyl ester
Isovaleric acid, isobutyl ester
Isobutyl isovalerate
2-Methylpropyl 3-methylbutyrate
2-Methylpropyl isovalerate
Isobutyl 3-methylbutyrate
Isobutyl isopentanoate
2-Methylpropyl 3-methylbutanoate
Isobutyl 3-methylbutanoate
NSC 6993
Identifiers:
SMILES:
CC(C)COC(=O)CC(C)C
InChI:
InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
Key Properties
Boiling Point
168.5 °C
CAS Common Chemistry
Melting Point
110 °C
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 | 158.24 g/mol | CAS Common Chemistry |
| 158.24099999999999 g/mol | RDKit | |
| 158.130679816 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 | RDKit |
