1,4-dioctylbenzene

• ChemBase ID: 141879
• Molecular Formular: C22H38
• Molecular Mass: 302.53712
• Monoisotopic Mass: 302.29735122
• SMILES: CCCCCCCCc1ccc(cc1)CCCCCCCC
• Canonical SMILES: CCCCCCCCc1ccc(cc1)CCCCCCCC
• InChI: InChI=1S/C22H38/c1-3-5-7-9-11-13-15-21-17-19-22(20-18-21)16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3
• InChIKey: WNLMYIPOMNQVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioctylbenzene
• IUPAC Traditional name: 1,4-dioctylbenzene
• Synonyms: 1,4-Dioctylbenzene; 1,4-二辛基苯

Database IDs

• CAS Number: 10541-38-5
• MDL Number: MFCD05865209
• PubChem SID: 162236112; 24882826
• PubChem CID: 11055786

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.22405
• LogD (pH = 7.4): 9.22405
• Log P: 9.22405
• Molar Refractivity: 100.5544 cm^3
• Polarizability: 39.780056 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 359-360 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.8376 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.481(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C22H38

DETAILS

Sigma Aldrich - 637076

Packaging
1 g in glass bottle