pentan-2-yl acetate | SBID = 2674 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 26.3 | ||
| Ertl TPSA/Å2: | 26.3 | ||
| Hydrophilicity (PubChem XLogP): | 1.8 | ||
| Hydrophilicity (Cheng XLogP3): | 1.8 | ||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 2.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 1.0 | ||
| 3D Volume/Å3: | 110.7 | ||
| Sum Formula: | C7H14O2 | ||
| M / g/mol: | 130.18 | ||
| Complexity: | 88.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags:
- Name: pentan-2-yl acetate
- Preferred Abbreviation: 1-Methylbutyl acetate
- IUPAC Name: pentan-2-yl acetate
- CAS:
- CID: 12278
- InChiKey: GQKZRWSUJHVIPE-UHFFFAOYSA-N
- InChi: InChI=1S/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3
- CanoSmiles: CCCC(C)OC(=O)C
- IsoSmiles: CCCC(C)OC(=O)C
