tert-Butylbenzylketone | SBID = 893 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 1.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C12H16O | ||
| M / g/mol: | 176.25484 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags:
- Name: tert-Butylbenzylketone
- Preferred Abbreviation: tert-Butylbenzylketone
- IUPAC Name:
- CAS:
- CID: -286
- InChiKey: XPHFHIMIUFOEEN-UHFFFAOYSA-N
- InChi: InChI=1S/C12H16O/c1-12(2,3)11(13)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
- CanoSmiles: O=C(C(C)(C)C)Cc1ccccc1
- IsoSmiles: CC(C)(C)C(=O)CC1=CC=CC=C1
