but-1-en-1-ylbenzene

• ChemBase ID: 112711
• Molecular Formular: C10H12
• Molecular Mass: 132.20228
• Monoisotopic Mass: 132.09390038
• SMILES: CC/C=C/c1ccccc1
• Canonical SMILES: CC/C=C/c1ccccc1
• InChI: InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h3-9H,2H2,1H3
• InChIKey: MPMBRWOOISTHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-1-en-1-ylbenzene
• IUPAC Traditional name: but-1-en-1-ylbenzene
• Synonyms: trans-1-PHENYL-1-BUTENE

Database IDs

• CAS Number: 56264-98-3
• PubChem SID: 162097758
• PubChem CID: 5370622

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5411515
• LogD (pH = 7.4): 3.5411515
• Log P: 3.5411515
• Molar Refractivity: 46.0188 cm^3
• Polarizability: 17.640097 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2

DETAILS

MP Biomedicals - 05225460

MP Biomedicals Rare Chemical collection