1-(but-3-en-1-yl)-2-methylbenzene

• ChemBase ID: 73796
• Molecular Formular: C11H14
• Molecular Mass: 146.22886
• Monoisotopic Mass: 146.10955045
• SMILES: C=CCCc1ccccc1C
• Canonical SMILES: C=CCCc1ccccc1C
• InChI: InChI=1S/C11H14/c1-3-4-8-11-9-6-5-7-10(11)2/h3,5-7,9H,1,4,8H2,2H3
• InChIKey: RBXMJJPKDPWGKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(but-3-en-1-yl)-2-methylbenzene
• IUPAC Traditional name: 1-(but-3-en-1-yl)-2-methylbenzene
• Synonyms: 4-(2-Methylphenyl)but-1-ene; 2-(But-3-en-1-yl)toluene

Database IDs

• MDL Number: MFCD01319549
• PubChem SID: 162038715
• PubChem CID: 18368542

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0298066
• LogD (pH = 7.4): 4.0298066
• Log P: 4.0298066
• Molar Refractivity: 49.9875 cm^3
• Polarizability: 19.239618 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic