oct-1-en-7-yne

• ChemBase ID: 137858
• Molecular Formular: C8H12
• Molecular Mass: 108.18088
• Monoisotopic Mass: 108.09390038
• SMILES: C=CCCCCC#C
• Canonical SMILES: C=CCCCCC#C
• InChI: InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h1,4H,2,5-8H2
• InChIKey: SNTQTQGMBSQRJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-1-en-7-yne
• IUPAC Traditional name: oct-1-en-7-yne
• Synonyms: Poly(hexamethylenevinylene), mixture of linear and cyclic forms; 聚(六亚甲基苯乙炔)，直链和环形式的混合物

Database IDs

• CAS Number: 65909-92-4
• MDL Number: MFCD00677743
• PubChem SID: 24869935; 162232119
• PubChem CID: 524956

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9091325
• LogD (pH = 7.4): 2.9091325
• Log P: 2.9091325
• Molar Refractivity: 37.1159 cm^3
• Polarizability: 14.183427 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.91 g/mL at 25 °C(lit.)
• Transition Temperature: Tg -65 °C; Tm 58 °C (DSC, peak)

Safety Information

• German water hazard class: 3

Product Information

• Compostion: cis, 20%; cyclic material, 25%; trans, 80%
• Mol. Weight: average Mw ~100,000
• Intrinsic viscosity: 120 mL/g(lit.)
• Linear Formula: [CH2(CH2)4CH2CH=CH]n
• Melt Index: 10 g/10 min (190°C/2.16kg)

DETAILS

Sigma Aldrich - 462071

Application
Compatibilizer for EPDM and nitrile elastomers. Improves processing of rubber compounds.
Features and Benefits
Relatively low melt viscosity, undergoes vulcanization. ca. 27% crystalline