4-(trifluoromethyl)hepta-1,6-dien-4-ol

• ChemBase ID: 99005
• Molecular Formular: C8H11F3O
• Molecular Mass: 180.1675496
• Monoisotopic Mass: 180.07619963
• SMILES: OC(CC=C)(CC=C)C(F)(F)F
• Canonical SMILES: C=CCC(C(F)(F)F)(CC=C)O
• InChI: InChI=1S/C8H11F3O/c1-3-5-7(12,6-4-2)8(9,10)11/h3-4,12H,1-2,5-6H2
• InChIKey: XDRMYQUAJBDWFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)hepta-1,6-dien-4-ol
• IUPAC Traditional name: 4-(trifluoromethyl)hepta-1,6-dien-4-ol
• Synonyms: 4-Hydroxy-4-(trifluoromethyl)hepta-1,6-diene; 4-(Trifluoromethyl)hepta-1,6-dien-4-ol

Database IDs

• CAS Number: 36610-32-9
• PubChem SID: 162085307
• PubChem CID: 11159655

CALCULATED PROPERTIES

• Acid pKa: 11.122246
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.459876
• LogD (pH = 7.4): 2.4597948
• Log P: 2.459877
• Molar Refractivity: 41.1066 cm^3
• Polarizability: 14.949898 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant