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

• ChemBase ID: 142038
• Molecular Formular: C28H42
• Molecular Mass: 378.63308
• Monoisotopic Mass: 378.32865134
• SMILES: CCCCC(CC)Cc1cc(c(cc1C#CC)CC(CC)CCCC)C#CC
• Canonical SMILES: CCCCC(Cc1cc(C#CC)c(cc1C#CC)CC(CCCC)CC)CC
• InChI: InChI=1S/C28H42/c1-7-13-17-23(11-5)19-27-21-26(16-10-4)28(22-25(27)15-9-3)20-24(12-6)18-14-8-2/h21-24H,7-8,11-14,17-20H2,1-6H3
• InChIKey: CWDFKLNDSGZYPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2-ethylhexyl)-2,5-bis(prop-1-yn-1-yl)benzene
• IUPAC Traditional name: 1,4-bis(2-ethylhexyl)-2,5-bis(prop-1-yn-1-yl)benzene
• Synonyms: 1,4-Bis(2-ethylhexyl)-2,5-di-1-propynylbenzene; 1,4-二(2-乙基己基)-2,5-二-1-丙炔苯

Database IDs

• CAS Number: 211809-67-5
• MDL Number: MFCD06411322
• PubChem SID: 162236269; 24883110
• PubChem CID: 16217779

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.883482
• LogD (pH = 7.4): 10.883482
• Log P: 10.883482
• Molar Refractivity: 121.7958 cm^3
• Polarizability: 48.61731 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 66-67 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C28H42

DETAILS

Sigma Aldrich - 641200

Packaging
500 mg in glass bottle