iso-Butyl acetate
-
CAS Number 110-19-0
-
Catalog Number io-1875
-
Classification Esters
-
Molecular Weight 116.1600
-
SMILES CC(C)COC(=O)C
| Size | QTY | Notes | |
|---|---|---|---|
|
|
|
Add |
Isobutyl acetate is the acetate ester of isobutanol. It has a role as a Saccharomyces cerevisiae metabolite. It is functionally related to an isobutanol.
| 1 | ISOBUTYL ACETATE |
| 2 | 2-Methylpropyl acetate |
| 3 | Isobutyl ethanoate |
| 4 | 2-Methylpropyl ethanoate |
| 5 | Acetic acid, 2-methylpropyl ester |
| Molecular Formula | C6H12O2 |
|---|---|
| Canonical SMILES | CC(C)COC(=O)C |
| Isomeric SMILES | CC(C)COC(=O)C |
| Molecular Weight | 116.1600 |
| InChIKey | GJRQTCIYDGXPES-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 |
| XLogP | 1.8000 |
| ExactMass | 116.0837 |
| MonoisotopicMass | 116.0837 |
| TPSA | 26.3000 |
| Complexity | 76.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 2 |
| RotatableBondCount | 3 |
| HeavyAtomCount | 8 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 46398 |
| PatentFamilyCount | 19948 |
| LiteratureCount | 904 |
