4-butyl-5-methyl-1,2-oxazol-3-ol

• ChemBase ID: 41694
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: c1(c(noc1C)O)CCCC
• Canonical SMILES: CCCCc1c(C)onc1O
• InChI: InChI=1S/C8H13NO2/c1-3-4-5-7-6(2)11-9-8(7)10/h3-5H2,1-2H3,(H,9,10)
• InChIKey: KNFWICANIRTVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-5-methyl-1,2-oxazol-3-ol
• IUPAC Traditional name: 4-butyl-5-methyl-1,2-oxazol-3-ol
• Synonyms: 4-Butyl-5-methyl-3-isoxazolol

Database IDs

• CAS Number: 96520-39-7
• MDL Number: MFCD03425784
• PubChem SID: 162046457
• PubChem CID: 2764070

CALCULATED PROPERTIES

• Acid pKa: 6.185332
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.596845
• LogD (pH = 7.4): 1.6233608
• Log P: 2.6753721
• Molar Refractivity: 43.7883 cm^3
• Polarizability: 15.991394 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%