1,4-bis(3,7-dimethyloctyl)-2,5-bis(prop-1-yn-1-yl)benzene

• ChemBase ID: 135802
• Molecular Formular: C32H50
• Molecular Mass: 434.7394
• Monoisotopic Mass: 434.3912516
• SMILES: CC#Cc1cc(c(cc1CCC(C)CCCC(C)C)C#CC)CCC(C)CCCC(C)C
• Canonical SMILES: CC(CCCC(C)C)CCc1cc(C#CC)c(cc1C#CC)CCC(CCCC(C)C)C
• InChI: InChI=1S/C32H50/c1-9-13-29-23-32(22-20-28(8)18-12-16-26(5)6)30(14-10-2)24-31(29)21-19-27(7)17-11-15-25(3)4/h23-28H,11-12,15-22H2,1-8H3
• InChIKey: KOJNSQDUDBOUPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(3,7-dimethyloctyl)-2,5-bis(prop-1-yn-1-yl)benzene
• IUPAC Traditional name: 1,4-bis(3,7-dimethyloctyl)-2,5-bis(prop-1-yn-1-yl)benzene
• Synonyms: 1,4-Bis(3,7-dimethyloctyl)-2,5-di-1-propynylbenzene; 1,4-二(3,7-二甲基辛基)-2,5-二-1-丙炔苯

Database IDs

• CAS Number: 211809-70-0
• MDL Number: MFCD06411323
• PubChem SID: 162230073; 24883111
• PubChem CID: 16217780

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.346657
• LogD (pH = 7.4): 12.346657
• Log P: 12.346657
• Molar Refractivity: 140.095 cm^3
• Polarizability: 56.005795 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C32H50