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

• ChemBase ID: 97583
• Molecular Formular: C8H11F3O3
• Molecular Mass: 212.1663496
• Monoisotopic Mass: 212.06602887
• SMILES: O(C)C(=O)C(C(F)(F)F)(O)CC(=C)C
• Canonical SMILES: COC(=O)C(C(F)(F)F)(CC(=C)C)O
• InChI: InChI=1S/C8H11F3O3/c1-5(2)4-7(13,6(12)14-3)8(9,10)11/h13H,1,4H2,2-3H3
• InChIKey: HMDKXEVTOYZRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate
• IUPAC Traditional name: methyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate
• Synonyms: 2-(Methoxycarbonyl)-4-methyl-1,1,1-trifluoropent-4-en-2-ol; Methyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate 98%

Database IDs

• CAS Number: 117015-42-6
• MDL Number: MFCD08458103
• PubChem SID: 162084182
• PubChem CID: 13928028

CALCULATED PROPERTIES

• Acid pKa: 8.908873
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6114138
• LogD (pH = 7.4): 1.5983449
• Log P: 1.611583
• Molar Refractivity: 42.4748 cm^3
• Polarizability: 16.213554 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C
• Refractive Index: 1.391

Safety Information

• Storage Warning: Harmful/Irritant