2-(2-methylpropyl)oxirane

• ChemBase ID: 242826
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: O1C(C1)CC(C)C
• Canonical SMILES: CC(CC1OC1)C
• InChI: InChI=1S/C6H12O/c1-5(2)3-6-4-7-6/h5-6H,3-4H2,1-2H3
• InChIKey: YXIOECOAAMLHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)oxirane
• IUPAC Traditional name: 2-(2-methylpropyl)oxirane
• Synonyms: 2-(2-methylpropyl)oxirane

Database IDs

• MDL Number: MFCD17218314
• PubChem SID: 164298736
• PubChem CID: 90990

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6237097
• LogD (pH = 7.4): 1.6237097
• Log P: 1.6237097
• Molar Refractivity: 29.1359 cm^3
• Polarizability: 11.74312 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.704

Product Information

• Purity: 95%