2-methylbuta-1,3-diene; 2-methylprop-1-ene

• ChemBase ID: 136785
• Molecular Formular: C9H16
• Molecular Mass: 124.22334
• Monoisotopic Mass: 124.12520051
• SMILES: CC(=C)C.CC(=C)C=C
• Canonical SMILES: CC(=C)C.C=CC(=C)C
• InChI: InChI=1S/C5H8.C4H8/c1-4-5(2)3;1-4(2)3/h4H,1-2H2,3H3;1H2,2-3H3
• InChIKey: VHOQXEIFYTTXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbuta-1,3-diene; 2-methylprop-1-ene
• IUPAC Traditional name: isobutylene; isoprene
• Synonyms: Butyl rubber; Poly(isobutylene-co-isoprene); 丁基橡胶; 聚(异丁烯-co-异戊二烯)

Database IDs

• CAS Number: 9010-85-9
• PubChem SID: 162231054
• PubChem CID: 62703

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8773859
• LogD (pH = 7.4): 1.8773859
• Log P: 1.8773859
• Molar Refractivity: 24.5764 cm^3
• Polarizability: 9.536034 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 106 °F; 41 °C
• Viscosity: 350 poise(25 °C, Brookfield)(lit.)

Safety Information

• UN Number: 1866
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• RID/ADR: UN 1866 3/PG 3

Product Information

• Concentration: 70 wt. % in mineral spirits
• Mol. Weight: average Mw ~36,000 by GPC
• unsaturation: 2.5-3.5 mole %

DETAILS

Sigma Aldrich - 431273

Application
Ingredient in industrial and marine coatings.
Features and Benefits
Impermeable to gases and moisture vapor. Can be cross-linked with sulfur or peroxides.