tert-Butylbenzylketone | SBID = 893 | Compound | Custom Molecule

Struc 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