3-tert-butylcyclohexan-1-one

• ChemBase ID: 50319
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C1(C(C)(C)C)CC(=O)CCC1
• Canonical SMILES: O=C1CCCC(C1)C(C)(C)C
• InChI: InChI=1S/C10H18O/c1-10(2,3)8-5-4-6-9(11)7-8/h8H,4-7H2,1-3H3
• InChIKey: YJZOKOQSQKNYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butylcyclohexan-1-one
• IUPAC Traditional name: 3-tert-butylcyclohexan-1-one
• Synonyms: 3-(tert-Butyl)cyclohexanone

Database IDs

• CAS Number: 936-99-2
• MDL Number: MFCD00962367
• PubChem SID: 162055082
• PubChem CID: 136750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8068483
• LogD (pH = 7.4): 2.8068483
• Log P: 2.8068483
• Molar Refractivity: 46.4207 cm^3
• Polarizability: 18.4969 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false