4-tert-butylcyclohex-1-ene

• ChemBase ID: 70638
• Molecular Formular: C10H18
• Molecular Mass: 138.24992
• Monoisotopic Mass: 138.14085058
• SMILES: C1=CCC(CC1)C(C)(C)C
• Canonical SMILES: CC(C1CCC=CC1)(C)C
• InChI: InChI=1S/C10H18/c1-10(2,3)9-7-5-4-6-8-9/h4-5,9H,6-8H2,1-3H3
• InChIKey: PJTMQLHFQYFBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylcyclohex-1-ene
• IUPAC Traditional name: 4-tert-butylcyclohex-1-ene
• Synonyms: 4-(tert-Butyl)cyclohex-1-ene

Database IDs

• CAS Number: 2228-98-0
• MDL Number: MFCD09867949
• PubChem SID: 162036353
• PubChem CID: 16688

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6241443
• LogD (pH = 7.4): 3.6241443
• Log P: 3.6241443
• Molar Refractivity: 46.8959 cm^3
• Polarizability: 18.241005 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%