Back to Search
Isoamyl Isobutyrate
CAS: 2050-01-3 | C9H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2050-01-3
Molecular Formula:
C9H18O2
Molecular Mass:
158.24 g/mol
Names and Synonyms:
Isoamyl Isobutyrate
Isopentyl alcohol, isobutyrate
3-Methylbutyl isobutyrate
Isoamyl isobutyrate
Isopentyl isobutyrate
Propanoic acid, 2-methyl-, 3-methylbutyl ester
Isobutyric acid, isopentyl ester
3-Methyl-1-butyl isobutyrate
3-Methylbutyl 2-methylpropanoate
Isoamyl 2-methylpropanoate
Isoamyl isobutanoate
Identifiers:
SMILES:
CC(C)CCOC(=O)C(C)C
InChI:
InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
Key Properties
Boiling Point
168.5 °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(OCCC(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VFTGLSWXJMRZNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isoamyl isobutyrate | 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 |
