ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate

• ChemBase ID: 98288
• Molecular Formular: C9H13F3O3
• Molecular Mass: 226.1929296
• Monoisotopic Mass: 226.08167894
• SMILES: O=C(C(C(F)(F)F)(O)CC(=C)C)OCC
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(CC(=C)C)O
• InChI: InChI=1S/C9H13F3O3/c1-4-15-7(13)8(14,5-6(2)3)9(10,11)12/h14H,2,4-5H2,1,3H3
• InChIKey: OUJRZMYAWPFRSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate
• IUPAC Traditional name: ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate
• Synonyms: 2-(Ethoxycarbonyl)-4-methyl-1,1,1-trifluoropent-4-en-2-ol; Ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate 97%

Database IDs

• CAS Number: 217195-91-0
• MDL Number: MFCD08532486
• PubChem SID: 162084734
• PubChem CID: 17935595

CALCULATED PROPERTIES

• Acid pKa: 8.907754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9682214
• LogD (pH = 7.4): 1.9551193
• Log P: 1.9683911
• Molar Refractivity: 47.2234 cm^3
• Polarizability: 17.991035 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 46°C/2.3mm
• Flash Point: >110°C
• Density: 1.194

Safety Information

• Storage Warning: Harmful/Irritant