1-methylcycloprop-1-ene

• ChemBase ID: 125162
• Molecular Formular: C4H6
• Molecular Mass: 54.09044
• Monoisotopic Mass: 54.04695019
• SMILES: C1=C(C)C1
• Canonical SMILES: CC1=CC1
• InChI: InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3
• InChIKey: SHDPRTQPPWIEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcycloprop-1-ene
• IUPAC Traditional name: 1-methylcyclopropene
• Synonyms: 1-Methylcyclopropene

Database IDs

• CAS Number: 3100-04-7
• PubChem SID: 162219512
• PubChem CID: 151080
• Chemspider ID: 133162
• Wikipedia Title: 1-Methylcyclopropene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.2151456
• LogD (pH = 7.4): 1.2151456
• Log P: 1.2151456
• Molar Refractivity: 19.2016 cm^3
• Polarizability: 7.1599445 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: ~12 °C