hexan-2-ylbenzene

• ChemBase ID: 125290
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: c1ccccc1C(CCCC)C
• Canonical SMILES: CCCCC(c1ccccc1)C
• InChI: InChI=1S/C12H18/c1-3-4-8-11(2)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3
• InChIKey: CYBSWFUWEZFKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexan-2-ylbenzene
• IUPAC Traditional name: 2-phenylhexane
• Synonyms: 2-Phenylhexane; 2-Phenylhexane

Database IDs

• CAS Number: 6031-02-3
• PubChem SID: 162219640
• PubChem CID: 22385
• Chemspider ID: 21010
• Wikipedia Title: 2-Phenylhexane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.551961
• LogD (pH = 7.4): 4.551961
• Log P: 4.551961
• Molar Refractivity: 54.0518 cm^3
• Polarizability: 21.394712 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true