(2S)-2-butyloxirane

• ChemBase ID: 101685
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: O1C[C@@H]1CCCC
• Canonical SMILES: CCCC[C@H]1CO1
• InChI: InChI=1S/C6H12O/c1-2-3-4-6-5-7-6/h6H,2-5H2,1H3/t6-/m0/s1
• InChIKey: WHNBDXQTMPYBAT-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-butyloxirane
• IUPAC Traditional name: (2S)-2-butyloxirane
• Synonyms: (S)-2-Butyloxirane

Database IDs

• CAS Number: 130404-08-9
• MDL Number: MFCD06657659
• PubChem SID: 162086823
• PubChem CID: 1549991

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7812593
• LogD (pH = 7.4): 1.7812593
• Log P: 1.7812593
• Molar Refractivity: 29.1883 cm^3
• Polarizability: 11.74312 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%