1,2-dihexylbenzene

• ChemBase ID: 15946
• Molecular Formular: C18H30
• Molecular Mass: 246.4308
• Monoisotopic Mass: 246.23475096
• SMILES: c1ccc(c(c1)CCCCCC)CCCCCC
• Canonical SMILES: CCCCCCc1ccccc1CCCCCC
• InChI: InChI=1S/C18H30/c1-3-5-7-9-13-17-15-11-12-16-18(17)14-10-8-6-4-2/h11-12,15-16H,3-10,13-14H2,1-2H3
• InChIKey: GVSYDCGFYSVNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihexylbenzene
• IUPAC Traditional name: 1,2-dihexylbenzene
• Synonyms: 1,2-Dihexylbenzene

Database IDs

• CAS Number: 65910-04-5
• MDL Number: MFCD06656513
• PubChem SID: 160979253
• PubChem CID: 14920017

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.445775
• LogD (pH = 7.4): 7.445775
• Log P: 7.445775
• Molar Refractivity: 82.1504 cm^3
• Polarizability: 32.39261 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%