1,4-didodecyl-2,5-bis(prop-1-yn-1-yl)benzene

• ChemBase ID: 141732
• Molecular Formular: C36H58
• Molecular Mass: 490.84572
• Monoisotopic Mass: 490.45385186
• SMILES: CCCCCCCCCCCCc1cc(c(cc1C#CC)CCCCCCCCCCCC)C#CC
• Canonical SMILES: CCCCCCCCCCCCc1cc(C#CC)c(cc1C#CC)CCCCCCCCCCCC
• InChI: InChI=1S/C36H58/c1-5-9-11-13-15-17-19-21-23-25-29-35-31-34(28-8-4)36(32-33(35)27-7-3)30-26-24-22-20-18-16-14-12-10-6-2/h31-32H,5-6,9-26,29-30H2,1-4H3
• InChIKey: QCWGPRMXEPJPFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-didodecyl-2,5-bis(prop-1-yn-1-yl)benzene
• IUPAC Traditional name: 1,4-didodecyl-2,5-bis(prop-1-yn-1-yl)benzene
• Synonyms: 2,5-Didodecyl-1,4-di-1-propynylbenzene; 2,5-双十二烷基-1,4-二-1-丙炔苯

Database IDs

• CAS Number: 219628-01-0
• MDL Number: MFCD05865205
• PubChem SID: 24882818; 162235966
• PubChem CID: 11340811

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 14.75513
• LogD (pH = 7.4): 14.75513
• Log P: 14.75513
• Molar Refractivity: 158.7086 cm^3
• Polarizability: 63.393982 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 66-70 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C36H58

DETAILS

Sigma Aldrich - 636983

Packaging
500 mg in glass bottle